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

• ChemBase编号: 858552
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: c12c(nn(c1CCC(C2)N(CC(C)C)C)Cc1ccccc1)C(=O)NCC
• Canonical SMILES: CCNC(=O)c1nn(c2c1CC(CC2)N(CC(C)C)C)Cc1ccccc1
• InChI: InChI=1S/C22H32N4O/c1-5-23-22(27)21-19-13-18(25(4)14-16(2)3)11-12-20(19)26(24-21)15-17-9-7-6-8-10-17/h6-10,16,18H,5,11-15H2,1-4H3,(H,23,27)
• InChIKey: RBHFUILTBVBKMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-N-ethyl-5-[methyl(2-methylpropyl)amino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 1-benzyl-N-ethyl-5-[methyl(2-methylpropyl)amino]-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-benzyl-N-ethyl-5-[isobutyl(methyl)amino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.284966
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.3036498
• LogD (pH = 7.4): 1.4528903
• Log P: 3.7252326
• 摩尔折射率: 122.5799 cm^3
• 极化性: 42.23336 Å^3
• 极化表面积: 50.16 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: 4
• 质子供体: 1
• Log P: 3.64
• LOG S: -4.89
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5