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

• ChemBase编号: 739343
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: c1(c2c(n(n1)CC(C)C)CCC(C2)N(Cc1ccccc1)C)C(=O)N(C)C
• Canonical SMILES: CC(Cn1nc(c2c1CCC(C2)N(Cc1ccccc1)C)C(=O)N(C)C)C
• InChI: InChI=1S/C22H32N4O/c1-16(2)14-26-20-12-11-18(25(5)15-17-9-7-6-8-10-17)13-19(20)21(23-26)22(27)24(3)4/h6-10,16,18H,11-15H2,1-5H3
• InChIKey: JCALGYYGMPPPFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[benzyl(methyl)amino]-N,N-dimethyl-1-(2-methylpropyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-[benzyl(methyl)amino]-N,N-dimethyl-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-[benzyl(methyl)amino]-1-isobutyl-N,N-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): 0.29474
• LogD (pH = 7.4): 1.7713891
• Log P: 3.5921009
• 摩尔折射率: 122.728 cm^3
• 极化性: 42.232235 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.6
• LOG S: -3.72
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5