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

• ChemBase编号: 573402
• 分子式: C22H23N5O2
• 平均质量: 389.45032
• 单一同位素质量: 389.185175
• SMILES: n1(c2nc3c4c(CCCc3cn2)cccc4)c(c(C(=O)NC2CCOC2)cn1)C
• Canonical SMILES: O=C(c1cnn(c1C)c1ncc2c(n1)c1ccccc1CCC2)NC1COCC1
• InChI: InChI=1S/C22H23N5O2/c1-14-19(21(28)25-17-9-10-29-13-17)12-24-27(14)22-23-11-16-7-4-6-15-5-2-3-8-18(15)20(16)26-22/h2-3,5,8,11-12,17H,4,6-7,9-10,13H2,1H3,(H,25,28)
• InChIKey: HCOORJOFLYCPHE-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}-5-methyl-N-(oxolan-3-yl)-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}-5-methyl-N-(oxolan-3-yl)pyrazole-4-carboxamide
• 别名: 1-(6,7-dihydro-5H-benzo[6,7]cyclohepta[1,2-d]pyrimidin-2-yl)-5-methyl-N-(tetrahydro-3-furanyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.664596
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.030196
• LogD (pH = 7.4): 3.030205
• Log P: 3.0302052
• 摩尔折射率: 111.4103 cm^3
• 极化性: 42.472927 Å^3
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.63
• LOG S: -5.47
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 3