5-{[(1-hydroxycyclohexyl)methyl]amino}-1-methyl-N-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 642413
• 分子式: C24H34N4O2
• 平均质量: 410.55236
• 单一同位素质量: 410.26817635
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCC1(O)CCCCC1)C(=O)NCCc1ccccc1
• Canonical SMILES: O=C(c1nn(c2c1CC(NCC1(O)CCCCC1)CC2)C)NCCc1ccccc1
• InChI: InChI=1S/C24H34N4O2/c1-28-21-11-10-19(26-17-24(30)13-6-3-7-14-24)16-20(21)22(27-28)23(29)25-15-12-18-8-4-2-5-9-18/h2,4-5,8-9,19,26,30H,3,6-7,10-17H2,1H3,(H,25,29)
• InChIKey: JBZCULCKFTVPJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(1-hydroxycyclohexyl)methyl]amino}-1-methyl-N-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-{[(1-hydroxycyclohexyl)methyl]amino}-1-methyl-N-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-{[(1-hydroxycyclohexyl)methyl]amino}-1-methyl-N-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.050657
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.11646737
• LogD (pH = 7.4): 0.9441657
• Log P: 3.0626721
• 摩尔折射率: 130.7435 cm^3
• 极化性: 45.804077 Å^3
• 极化表面积: 79.18 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: 3
• Log P: 3.2
• LOG S: -5.85
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 7