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

• ChemBase编号: 510848
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCC(C)C)C(=O)N(Cc1cocc1)C
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCC(C)C)C(=O)N(Cc1cocc1)C
• InChI: InChI=1S/C20H30N4O2/c1-5-24-18-7-6-16(21-11-14(2)3)10-17(18)19(22-24)20(25)23(4)12-15-8-9-26-13-15/h8-9,13-14,16,21H,5-7,10-12H2,1-4H3
• InChIKey: QKYRYNQCGDWJQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-(furan-3-ylmethyl)-N-methyl-5-[(2-methylpropyl)amino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 1-ethyl-N-(furan-3-ylmethyl)-N-methyl-5-[(2-methylpropyl)amino]-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-ethyl-N-(3-furylmethyl)-5-(isobutylamino)-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: 1
• LogD (pH = 5.5): -0.51457894
• LogD (pH = 7.4): 0.16227667
• Log P: 2.7061064
• 摩尔折射率: 114.6953 cm^3
• 极化性: 39.0965 Å^3
• 极化表面积: 63.3 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: 1
• Log P: 2.0
• LOG S: -3.54
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 5