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

• ChemBase编号: 338544
• 分子式: C27H25N5O3
• 平均质量: 467.5191
• 单一同位素质量: 467.19573969
• SMILES: n1(c2nc3c4c(CCCc3cn2)cccc4)c(c(cn1)C(=O)NCC1Oc2c(OC1)cccc2)C
• Canonical SMILES: O=C(c1cnn(c1C)c1ncc2c(n1)c1ccccc1CCC2)NCC1COc2c(O1)cccc2
• InChI: InChI=1S/C27H25N5O3/c1-17-22(26(33)28-14-20-16-34-23-11-4-5-12-24(23)35-20)15-30-32(17)27-29-13-19-9-6-8-18-7-2-3-10-21(18)25(19)31-27/h2-5,7,10-13,15,20H,6,8-9,14,16H2,1H3,(H,28,33)
• InChIKey: PUGFCADEXKJZHG-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-(2,3-dihydro-1,4-benzodioxin-2-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-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-5-methylpyrazole-4-carboxamide
• 别名: 1-(6,7-dihydro-5H-benzo[6,7]cyclohepta[1,2-d]pyrimidin-2-yl)-N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-5-methyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.553905
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.50359
• LogD (pH = 7.4): 4.503599
• Log P: 4.503599
• 摩尔折射率: 132.5168 cm^3
• 极化性: 50.88824 Å^3
• 极化表面积: 91.16 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: 7
• 质子供体: 1
• Log P: 4.53
• LOG S: -7.48
• 极化表面积: 91.16 Å^2
• 可自由旋转的化学键: 4