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

• ChemBase编号: 787802
• 分子式: C22H31N5O2
• 平均质量: 397.51384
• 单一同位素质量: 397.24777526
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCC1(O)CCCCC1)C(=O)NCc1ccncc1
• Canonical SMILES: O=C(c1nn(c2c1CC(NCC1(O)CCCCC1)CC2)C)NCc1ccncc1
• InChI: InChI=1S/C22H31N5O2/c1-27-19-6-5-17(25-15-22(29)9-3-2-4-10-22)13-18(19)20(26-27)21(28)24-14-16-7-11-23-12-8-16/h7-8,11-12,17,25,29H,2-6,9-10,13-15H2,1H3,(H,24,28)
• InChIKey: MDOYAKHRLGFRPB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.013643
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.7324777
• LogD (pH = 7.4): -0.56374013
• Log P: 1.5563384
• 摩尔折射率: 123.8316 cm^3
• 极化性: 43.068283 Å^3
• 极化表面积: 92.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 1.57
• LOG S: -4.78
• 极化表面积: 92.07 Å^2
• 可自由旋转的化学键: 6