5-{[2-(cyclohex-1-en-1-yl)ethyl]amino}-1-methyl-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 726966
• 分子式: C23H31N5O
• 平均质量: 393.52514
• 单一同位素质量: 393.25286064
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCCC1=CCCCC1)C(=O)NCc1ccncc1
• Canonical SMILES: O=C(c1nn(c2c1CC(NCCC1=CCCCC1)CC2)C)NCc1ccncc1
• InChI: InChI=1S/C23H31N5O/c1-28-21-8-7-19(25-14-11-17-5-3-2-4-6-17)15-20(21)22(27-28)23(29)26-16-18-9-12-24-13-10-18/h5,9-10,12-13,19,25H,2-4,6-8,11,14-16H2,1H3,(H,26,29)
• InChIKey: CJAYIHIPWIEORH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2-(cyclohex-1-en-1-yl)ethyl]amino}-1-methyl-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-{[2-(cyclohex-1-en-1-yl)ethyl]amino}-1-methyl-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-{[2-(1-cyclohexen-1-yl)ethyl]amino}-1-methyl-N-(4-pyridinylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.22906
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.71937007
• LogD (pH = 7.4): 0.2225273
• Log P: 2.5987198
• 摩尔折射率: 127.9085 cm^3
• 极化性: 44.041576 Å^3
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.72
• LOG S: -5.6
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 7