2-(1,2,3,4-tetrahydroisoquinolin-2-yl)-N-{[3-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}propanamide

• ChemBase编号: 346195
• 分子式: C20H22N4OS
• 平均质量: 366.47988
• 单一同位素质量: 366.15143234
• SMILES: c1(c(c[nH]n1)CNC(=O)C(N1Cc2c(CC1)cccc2)C)c1sccc1
• Canonical SMILES: CC(N1CCc2c(C1)cccc2)C(=O)NCc1c[nH]nc1c1cccs1
• InChI: InChI=1S/C20H22N4OS/c1-14(24-9-8-15-5-2-3-6-16(15)13-24)20(25)21-11-17-12-22-23-19(17)18-7-4-10-26-18/h2-7,10,12,14H,8-9,11,13H2,1H3,(H,21,25)(H,22,23)
• InChIKey: GVALUOXOFKSPQJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.877717
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3843952
• LogD (pH = 7.4): 2.9673667
• Log P: 3.256893
• 摩尔折射率: 105.1618 cm^3
• 极化性: 41.16467 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.31
• LOG S: -4.7
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5