1-{3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-4-yl}-N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-5-methyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 696054
• 分子式: C28H27N5O2
• 平均质量: 465.54628
• 单一同位素质量: 465.21647513
• SMILES: n1(c2nc3c4c(CCCc3cn2)cccc4)c(c(cn1)C(=O)NCC1c2c(CCO1)cccc2)C
• Canonical SMILES: O=C(c1cnn(c1C)c1ncc2c(n1)c1ccccc1CCC2)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C28H27N5O2/c1-18-24(27(34)29-17-25-22-11-4-2-8-20(22)13-14-35-25)16-31-33(18)28-30-15-21-10-6-9-19-7-3-5-12-23(19)26(21)32-28/h2-5,7-8,11-12,15-16,25H,6,9-10,13-14,17H2,1H3,(H,29,34)
• InChIKey: VOZXOFIECLMLJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3,5-diazatricyclo[9.4.0.0^2,^7]pentadeca-1(11),2(7),3,5,12,14-hexaen-4-yl}-N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-5-methyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-{3,5-diazatricyclo[9.4.0.0^2,^7]pentadeca-1(11),2(7),3,5,12,14-hexaen-4-yl}-N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-5-methylpyrazole-4-carboxamide
• 别名: 1-(6,7-dihydro-5H-benzo[6,7]cyclohepta[1,2-d]pyrimidin-2-yl)-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-5-methyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.550539
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.9061227
• LogD (pH = 7.4): 4.9061317
• Log P: 4.906132
• 摩尔折射率: 136.4361 cm^3
• 极化性: 51.989883 Å^3
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.34
• LOG S: -7.72
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 4