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

• ChemBase编号: 475810
• 分子式: C21H32N4O3
• 平均质量: 388.50378
• 单一同位素质量: 388.2474409
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCCOC(C)C)C(=O)N(Cc1cocc1)C
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCCOC(C)C)C(=O)N(Cc1cocc1)C
• InChI: InChI=1S/C21H32N4O3/c1-5-25-19-7-6-17(22-9-11-28-15(2)3)12-18(19)20(23-25)21(26)24(4)13-16-8-10-27-14-16/h8,10,14-15,17,22H,5-7,9,11-13H2,1-4H3
• InChIKey: ZVXLFFFDYKEPCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-(furan-3-ylmethyl)-N-methyl-5-{[2-(propan-2-yloxy)ethyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 1-ethyl-N-(furan-3-ylmethyl)-5-[(2-isopropoxyethyl)amino]-N-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-ethyl-N-(3-furylmethyl)-5-[(2-isopropoxyethyl)amino]-N-methyl-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): -0.88948977
• LogD (pH = 7.4): 0.51193136
• Log P: 2.1882107
• 摩尔折射率: 121.162 cm^3
• 极化性: 41.6425 Å^3
• 极化表面积: 72.53 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: 1.53
• LOG S: -3.6
• 极化表面积: 72.53 Å^2
• 可自由旋转的化学键: 7