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

• ChemBase编号: 847159
• 分子式: C24H35N5O2
• 平均质量: 425.567
• 单一同位素质量: 425.27907539
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCCCN1CCOCC1)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: CN(C(=O)c1nn(c2c1CC(NCCCN1CCOCC1)CC2)C)Cc1ccccc1
• InChI: InChI=1S/C24H35N5O2/c1-27(18-19-7-4-3-5-8-19)24(30)23-21-17-20(9-10-22(21)28(2)26-23)25-11-6-12-29-13-15-31-16-14-29/h3-5,7-8,20,25H,6,9-18H2,1-2H3
• InChIKey: BLWIDKODUDGNRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N,1-dimethyl-5-{[3-(morpholin-4-yl)propyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N-benzyl-N,1-dimethyl-5-{[3-(morpholin-4-yl)propyl]amino}-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: N-benzyl-N,1-dimethyl-5-{[3-(4-morpholinyl)propyl]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): -1.9636703
• LogD (pH = 7.4): -0.5740967
• Log P: 1.8248535
• 摩尔折射率: 135.6481 cm^3
• 极化性: 47.401848 Å^3
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.5
• LOG S: -2.96
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 8