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

• ChemBase编号: 559212
• 分子式: C20H28N4OS
• 平均质量: 372.52752
• 单一同位素质量: 372.19838254
• SMILES: c12c(nn(c1CCC(C2)N(CC(=C)C)CC)C)C(=O)NCc1sccc1
• Canonical SMILES: CCN(C1CCc2c(C1)c(nn2C)C(=O)NCc1cccs1)CC(=C)C
• InChI: InChI=1S/C20H28N4OS/c1-5-24(13-14(2)3)15-8-9-18-17(11-15)19(22-23(18)4)20(25)21-12-16-7-6-10-26-16/h6-7,10,15H,2,5,8-9,11-13H2,1,3-4H3,(H,21,25)
• InChIKey: HSOCZANTMUTVQO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.125898
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.12614739
• LogD (pH = 7.4): 1.6768318
• Log P: 3.368422
• 摩尔折射率: 119.1703 cm^3
• 极化性: 40.64034 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: 3.86
• LOG S: -4.96
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6