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

• ChemBase编号: 412747
• 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)CCc1ccccc1)C(=O)NC
• Canonical SMILES: CNC(=O)c1nn(c2c1CC(CC2)N(CC(C)C)C)CCc1ccccc1
• InChI: InChI=1S/C22H32N4O/c1-16(2)15-25(4)18-10-11-20-19(14-18)21(22(27)23-3)24-26(20)13-12-17-8-6-5-7-9-17/h5-9,16,18H,10-15H2,1-4H3,(H,23,27)
• InChIKey: SIWIVQPSPXRIIJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.186211
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.2348619
• LogD (pH = 7.4): 1.3811554
• Log P: 3.657086
• 摩尔折射率: 122.5863 cm^3
• 极化性: 42.15659 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: -4.92
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6