5-[butyl(methyl)amino]-1-ethyl-N-(furan-3-ylmethyl)-N-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 483354
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: c1(c2c(n(n1)CC)CCC(C2)N(CCCC)C)C(=O)N(Cc1cocc1)C
• Canonical SMILES: CCCCN(C1CCc2c(C1)c(nn2CC)C(=O)N(Cc1ccoc1)C)C
• InChI: InChI=1S/C21H32N4O2/c1-5-7-11-23(3)17-8-9-19-18(13-17)20(22-25(19)6-2)21(26)24(4)14-16-10-12-27-15-16/h10,12,15,17H,5-9,11,13-14H2,1-4H3
• InChIKey: MJVVRTWCOVCRBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[butyl(methyl)amino]-1-ethyl-N-(furan-3-ylmethyl)-N-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-[butyl(methyl)amino]-1-ethyl-N-(furan-3-ylmethyl)-N-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-[butyl(methyl)amino]-1-ethyl-N-(3-furylmethyl)-N-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.19951637
• LogD (pH = 7.4): 1.1333786
• Log P: 3.16875
• 摩尔折射率: 120.1194 cm^3
• 极化性: 40.935875 Å^3
• 极化表面积: 54.51 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: 5
• 质子供体: 0
• Log P: 2.66
• LOG S: -3.15
• 极化表面积: 54.51 Å^2
• 可自由旋转的化学键: 5