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

• ChemBase编号: 592621
• 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(CCCC)C)CCc1ccccc1)C(=O)NC
• Canonical SMILES: CCCCN(C1CCc2c(C1)c(nn2CCc1ccccc1)C(=O)NC)C
• InChI: InChI=1S/C22H32N4O/c1-4-5-14-25(3)18-11-12-20-19(16-18)21(22(27)23-2)24-26(20)15-13-17-9-7-6-8-10-17/h6-10,18H,4-5,11-16H2,1-3H3,(H,23,27)
• InChIKey: BRTXVGIAUHWLBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[butyl(methyl)amino]-N-methyl-1-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-[butyl(methyl)amino]-N-methyl-1-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-[butyl(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: 14.186204
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.3682955
• LogD (pH = 7.4): 1.7008759
• Log P: 3.7366817
• 摩尔折射率: 122.7157 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: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.77
• LOG S: -5.21
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6