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

• ChemBase编号: 331626
• 分子式: C26H24N6O
• 平均质量: 436.50836
• 单一同位素质量: 436.20115942
• SMILES: n1(c(c(cn1)C(=O)NCc1cnccc1)C1CC1)c1nc2c3c(CCCc2cn1)cccc3
• Canonical SMILES: O=C(c1cnn(c1C1CC1)c1ncc2c(n1)c1ccccc1CCC2)NCc1cccnc1
• InChI: InChI=1S/C26H24N6O/c33-25(28-14-17-5-4-12-27-13-17)22-16-30-32(24(22)19-10-11-19)26-29-15-20-8-3-7-18-6-1-2-9-21(18)23(20)31-26/h1-2,4-6,9,12-13,15-16,19H,3,7-8,10-11,14H2,(H,28,33)
• InChIKey: MFPOVLKTDOFGGM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.396535
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.9870138
• LogD (pH = 7.4): 4.0585346
• Log P: 4.059549
• 摩尔折射率: 127.4493 cm^3
• 极化性: 48.637016 Å^3
• 极化表面积: 85.59 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 1
• Log P: 3.23
• LOG S: -7.12
• 极化表面积: 85.59 Å^2