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

• ChemBase编号: 488140
• 分子式: C20H30N4OS
• 平均质量: 374.5434
• 单一同位素质量: 374.2140326
• SMILES: c1(c2c(n(n1)CC(C)C)CCC(C2)N(Cc1sccc1)C)C(=O)N(C)C
• Canonical SMILES: CC(Cn1nc(c2c1CCC(C2)N(Cc1cccs1)C)C(=O)N(C)C)C
• InChI: InChI=1S/C20H30N4OS/c1-14(2)12-24-18-9-8-15(23(5)13-16-7-6-10-26-16)11-17(18)19(21-24)20(25)22(3)4/h6-7,10,14-15H,8-9,11-13H2,1-5H3
• InChIKey: PLQGIZPSMVWWMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-[methyl(thiophen-2-ylmethyl)amino]-1-(2-methylpropyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N,N-dimethyl-5-[methyl(thiophen-2-ylmethyl)amino]-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-isobutyl-N,N-dimethyl-5-[methyl(2-thienylmethyl)amino]-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): 0.27937374
• LogD (pH = 7.4): 1.8483709
• Log P: 3.5049822
• 摩尔折射率: 119.6179 cm^3
• 极化性: 40.883015 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: 2.7
• LOG S: -3.98
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5