1-methyl-5-{[(1-phenylcyclohexyl)methyl]amino}-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 639539
• 分子式: C28H35N5O
• 平均质量: 457.6104
• 单一同位素质量: 457.28416077
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCC1(c2ccccc2)CCCCC1)C(=O)NCc1ccncc1
• Canonical SMILES: O=C(c1nn(c2c1CC(CC2)NCC1(CCCCC1)c1ccccc1)C)NCc1ccncc1
• InChI: InChI=1S/C28H35N5O/c1-33-25-11-10-23(31-20-28(14-6-3-7-15-28)22-8-4-2-5-9-22)18-24(25)26(32-33)27(34)30-19-21-12-16-29-17-13-21/h2,4-5,8-9,12-13,16-17,23,31H,3,6-7,10-11,14-15,18-20H2,1H3,(H,30,34)
• InChIKey: YVDYOBSSRJYDHR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.229069
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.82139724
• LogD (pH = 7.4): 1.6404555
• Log P: 4.1494894
• 摩尔折射率: 146.8736 cm^3
• 极化性: 51.963253 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: 4.08
• LOG S: -6.66
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 7