5-[butyl(methyl)amino]-N-(furan-2-ylmethyl)-N,1-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 526927
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: c1(c2c(n(n1)C)CCC(C2)N(CCCC)C)C(=O)N(Cc1occc1)C
• Canonical SMILES: CCCCN(C1CCc2c(C1)c(nn2C)C(=O)N(Cc1ccco1)C)C
• InChI: InChI=1S/C20H30N4O2/c1-5-6-11-22(2)15-9-10-18-17(13-15)19(21-24(18)4)20(25)23(3)14-16-8-7-12-26-16/h7-8,12,15H,5-6,9-11,13-14H2,1-4H3
• InChIKey: AKKLSCCBNDSNOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[butyl(methyl)amino]-N-(furan-2-ylmethyl)-N,1-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-[butyl(methyl)amino]-N-(furan-2-ylmethyl)-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-[butyl(methyl)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: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.6370207
• LogD (pH = 7.4): 0.6940373
• Log P: 2.7319434
• 摩尔折射率: 115.2483 cm^3
• 极化性: 39.097416 Å^3
• 极化表面积: 54.51 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.13
• LOG S: -3.24
• 极化表面积: 54.51 Å^2
• 可自由旋转的化学键: 5