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

• ChemBase编号: 710935
• 分子式: C19H28N4OS
• 平均质量: 360.51682
• 单一同位素质量: 360.19838254
• SMILES: c12c(nn(c1CCC(C2)N(CC(C)C)C)C)C(=O)NCc1sccc1
• Canonical SMILES: CC(CN(C1CCc2c(C1)c(nn2C)C(=O)NCc1cccs1)C)C
• InChI: InChI=1S/C19H28N4OS/c1-13(2)12-22(3)14-7-8-17-16(10-14)18(21-23(17)4)19(24)20-11-15-6-5-9-25-15/h5-6,9,13-14H,7-8,10-12H2,1-4H3,(H,20,24)
• InChIKey: STJJJXCMEWWQLL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.125928
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.14141652
• LogD (pH = 7.4): 1.0025682
• Log P: 3.281306
• 摩尔折射率: 114.7212 cm^3
• 极化性: 39.04399 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 3.62
• LOG S: -4.88
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5