N-{2-[(5-chlorothiophen-2-yl)sulfonyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}pyridine-2-carboxamide

• ChemBase编号: 776891
• 分子式: C19H16ClN3O3S2
• 平均质量: 433.93164
• 单一同位素质量: 433.03216107
• SMILES: S(=O)(=O)(c1sc(cc1)Cl)N1Cc2c(CC1)ccc(NC(=O)c1ncccc1)c2
• Canonical SMILES: Clc1ccc(s1)S(=O)(=O)N1CCc2c(C1)cc(cc2)NC(=O)c1ccccn1
• InChI: InChI=1S/C19H16ClN3O3S2/c20-17-6-7-18(27-17)28(25,26)23-10-8-13-4-5-15(11-14(13)12-23)22-19(24)16-3-1-2-9-21-16/h1-7,9,11H,8,10,12H2,(H,22,24)
• InChIKey: XSWYYBYEVHQTAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(5-chlorothiophen-2-yl)sulfonyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}pyridine-2-carboxamide
• IUPAC传统名: N-[2-(5-chlorothiophen-2-ylsulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-2-carboxamide
• 别名: N-{2-[(5-chloro-2-thienyl)sulfonyl]-1,2,3,4-tetrahydro-7-isoquinolinyl}-2-pyridinecarboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 12.671203
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7675276
• LogD (pH = 7.4): 3.7675292
• Log P: 3.7675316
• 摩尔折射率: 109.1665 cm^3
• 极化性: 42.393494 Å^3
• 极化表面积: 79.37 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 1
• Log P: 3.94
• LOG S: -5.43
• 极化表面积: 79.37 Å^2