N-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-3-(thiophen-2-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 679901
• 分子式: C20H22N4OS
• 平均质量: 366.47988
• 单一同位素质量: 366.15143234
• SMILES: c1(c(n[nH]c1)c1sccc1)C(=O)N(CC1N(Cc2c(C1)cccc2)C)C
• Canonical SMILES: CN1Cc2ccccc2CC1CN(C(=O)c1c[nH]nc1c1cccs1)C
• InChI: InChI=1S/C20H22N4OS/c1-23-12-15-7-4-3-6-14(15)10-16(23)13-24(2)20(25)17-11-21-22-19(17)18-8-5-9-26-18/h3-9,11,16H,10,12-13H2,1-2H3,(H,21,22)
• InChIKey: HLFCRRQJAACLII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-3-(thiophen-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-methyl-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-3-(thiophen-2-yl)-1H-pyrazole-4-carboxamide
• 别名: N-methyl-N-[(2-methyl-1,2,3,4-tetrahydro-3-isoquinolinyl)methyl]-3-(2-thienyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.136861
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9809197
• LogD (pH = 7.4): 2.696406
• Log P: 2.9958541
• 摩尔折射率: 105.8828 cm^3
• 极化性: 41.034313 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.29
• LOG S: -3.83
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4