N-benzyl-N,1-dimethyl-5-{[3-(propan-2-yloxy)propyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 670296
• 分子式: C23H34N4O2
• 平均质量: 398.54166
• 单一同位素质量: 398.26817635
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCCCOC(C)C)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: CC(OCCCNC1CCc2c(C1)c(nn2C)C(=O)N(Cc1ccccc1)C)C
• InChI: InChI=1S/C23H34N4O2/c1-17(2)29-14-8-13-24-19-11-12-21-20(15-19)22(25-27(21)4)23(28)26(3)16-18-9-6-5-7-10-18/h5-7,9-10,17,19,24H,8,11-16H2,1-4H3
• InChIKey: AWNGQBBBALNJIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N,1-dimethyl-5-{[3-(propan-2-yloxy)propyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N-benzyl-5-[(3-isopropoxypropyl)amino]-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: N-benzyl-5-[(3-isopropoxypropyl)amino]-N,1-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.44608846
• LogD (pH = 7.4): 0.49105144
• Log P: 2.751117
• 摩尔折射率: 128.7654 cm^3
• 极化性: 44.761707 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.11
• LOG S: -4.9
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 8