N-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-3-(thiophen-3-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 572438
• 分子式: C20H22N4OS
• 平均质量: 366.47988
• 单一同位素质量: 366.15143234
• SMILES: c1(cc(n[nH]1)c1cscc1)C(=O)N(CC1N(Cc2c(C1)cccc2)C)C
• Canonical SMILES: CN1Cc2ccccc2CC1CN(C(=O)c1[nH]nc(c1)c1ccsc1)C
• InChI: InChI=1S/C20H22N4OS/c1-23-11-15-6-4-3-5-14(15)9-17(23)12-24(2)20(25)19-10-18(21-22-19)16-7-8-26-13-16/h3-8,10,13,17H,9,11-12H2,1-2H3,(H,21,22)
• InChIKey: DLAQRFPRONAXDU-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-3-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-methyl-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-5-(thiophen-3-yl)-2H-pyrazole-3-carboxamide
• 别名: N-methyl-N-[(2-methyl-1,2,3,4-tetrahydro-3-isoquinolinyl)methyl]-3-(3-thienyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.253864
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0674704
• LogD (pH = 7.4): 2.7350285
• Log P: 2.983536
• 摩尔折射率: 105.9762 cm^3
• 极化性: 41.02536 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: 1.82
• LOG S: -3.43
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4