N-benzyl-N,1-dimethyl-5-({[1-(morpholin-4-yl)cyclopentyl]methyl}amino)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 364473
• 分子式: C27H39N5O2
• 平均质量: 465.63086
• 单一同位素质量: 465.31037551
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCC1(N2CCOCC2)CCCC1)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: CN(C(=O)c1nn(c2c1CC(NCC1(CCCC1)N1CCOCC1)CC2)C)Cc1ccccc1
• InChI: InChI=1S/C27H39N5O2/c1-30(19-21-8-4-3-5-9-21)26(33)25-23-18-22(10-11-24(23)31(2)29-25)28-20-27(12-6-7-13-27)32-14-16-34-17-15-32/h3-5,8-9,22,28H,6-7,10-20H2,1-2H3
• InChIKey: AFQAZXGBNBANDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N,1-dimethyl-5-({[1-(morpholin-4-yl)cyclopentyl]methyl}amino)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N-benzyl-N,1-dimethyl-5-({[1-(morpholin-4-yl)cyclopentyl]methyl}amino)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: N-benzyl-N,1-dimethyl-5-({[1-(4-morpholinyl)cyclopentyl]methyl}amino)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.42702046
• LogD (pH = 7.4): 0.73152465
• Log P: 3.0433643
• 摩尔折射率: 147.0855 cm^3
• 极化性: 52.19822 Å^3
• 极化表面积: 62.63 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: 6
• 质子供体: 1
• Log P: 2.69
• LOG S: -3.95
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 7