N-(furan-2-ylmethyl)-N,1-dimethyl-5-{[3-(pyrrolidin-1-yl)propyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 367101
• 分子式: C22H33N5O2
• 平均质量: 399.52972
• 单一同位素质量: 399.26342532
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCCCN1CCCC1)C(=O)N(Cc1occc1)C
• Canonical SMILES: CN(C(=O)c1nn(c2c1CC(NCCCN1CCCC1)CC2)C)Cc1ccco1
• InChI: InChI=1S/C22H33N5O2/c1-25(16-18-7-5-14-29-18)22(28)21-19-15-17(8-9-20(19)26(2)24-21)23-10-6-13-27-11-3-4-12-27/h5,7,14,17,23H,3-4,6,8-13,15-16H2,1-2H3
• InChIKey: HLPJVXQSAKYPRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-N,1-dimethyl-5-{[3-(pyrrolidin-1-yl)propyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-N,1-dimethyl-5-{[3-(pyrrolidin-1-yl)propyl]amino}-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: N-(2-furylmethyl)-N,1-dimethyl-5-{[3-(1-pyrrolidinyl)propyl]amino}-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): -4.2541895
• LogD (pH = 7.4): -1.8308941
• Log P: 1.5093981
• 摩尔折射率: 126.5055 cm^3
• 极化性: 43.579346 Å^3
• 极化表面积: 66.54 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: 1.34
• LOG S: -3.06
• 极化表面积: 66.54 Å^2
• 可自由旋转的化学键: 8