1-ethyl-N-methyl-5-({[1-(piperidin-1-yl)cyclohexyl]methyl}amino)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 555666
• 分子式: C23H39N5O
• 平均质量: 401.58866
• 单一同位素质量: 401.31546089
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCC1(N2CCCCC2)CCCCC1)C(=O)NC
• Canonical SMILES: CNC(=O)c1nn(c2c1CC(NCC1(CCCCC1)N1CCCCC1)CC2)CC
• InChI: InChI=1S/C23H39N5O/c1-3-28-20-11-10-18(16-19(20)21(26-28)22(29)24-2)25-17-23(12-6-4-7-13-23)27-14-8-5-9-15-27/h18,25H,3-17H2,1-2H3,(H,24,29)
• InChIKey: VKUCFFVHCNWXDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-methyl-5-({[1-(piperidin-1-yl)cyclohexyl]methyl}amino)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 1-ethyl-N-methyl-5-({[1-(piperidin-1-yl)cyclohexyl]methyl}amino)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-ethyl-N-methyl-5-({[1-(1-piperidinyl)cyclohexyl]methyl}amino)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.187395
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.3502126
• LogD (pH = 7.4): -0.0024297896
• Log P: 2.9654584
• 摩尔折射率: 129.9933 cm^3
• 极化性: 45.59653 Å^3
• 极化表面积: 62.19 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: 5
• 质子供体: 2
• Log P: 3.71
• LOG S: -4.29
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 5