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

• ChemBase编号: 713316
• 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(CC(C)C)C)C(=O)N(Cc1occc1)C
• Canonical SMILES: CCn1nc(c2c1CCC(C2)N(CC(C)C)C)C(=O)N(Cc1ccco1)C
• InChI: InChI=1S/C21H32N4O2/c1-6-25-19-10-9-16(23(4)13-15(2)3)12-18(19)20(22-25)21(26)24(5)14-17-8-7-11-27-17/h7-8,11,15-16H,6,9-10,12-14H2,1-5H3
• InChIKey: QJSAIFPCPABXBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-(furan-2-ylmethyl)-N-methyl-5-[methyl(2-methylpropyl)amino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 1-ethyl-N-(furan-2-ylmethyl)-N-methyl-5-[methyl(2-methylpropyl)amino]-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-ethyl-N-(2-furylmethyl)-5-[isobutyl(methyl)amino]-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): -0.41298822
• LogD (pH = 7.4): 0.7336762
• Log P: 3.0091555
• 摩尔折射率: 119.8675 cm^3
• 极化性: 40.93664 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: 2.53
• LOG S: -3.27
• 极化表面积: 54.51 Å^2
• 可自由旋转的化学键: 5