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

• ChemBase编号: 822562
• 分子式: C21H33N5O2
• 平均质量: 387.51902
• 单一同位素质量: 387.26342532
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCCN(CC)CC)C(=O)N(Cc1occc1)C
• Canonical SMILES: CCN(CCNC1CCc2c(C1)c(nn2C)C(=O)N(Cc1ccco1)C)CC
• InChI: InChI=1S/C21H33N5O2/c1-5-26(6-2)12-11-22-16-9-10-19-18(14-16)20(23-25(19)4)21(27)24(3)15-17-8-7-13-28-17/h7-8,13,16,22H,5-6,9-12,14-15H2,1-4H3
• InChIKey: JGSBITJIXISGKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2-(diethylamino)ethyl]amino}-N-(furan-2-ylmethyl)-N,1-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-{[2-(diethylamino)ethyl]amino}-N-(furan-2-ylmethyl)-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-{[2-(diethylamino)ethyl]amino}-N-(2-furylmethyl)-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): -2.9330504
• LogD (pH = 7.4): -0.51562095
• Log P: 1.7572567
• 摩尔折射率: 123.5963 cm^3
• 极化性: 42.46502 Å^3
• 极化表面积: 66.54 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: 6
• 质子供体: 1
• Log P: 1.57
• LOG S: -2.62
• 极化表面积: 66.54 Å^2
• 可自由旋转的化学键: 6