1-phenyl-N-[2-(1,2,3-thiadiazole-4-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]cyclopropane-1-carboxamide

• ChemBase编号: 613275
• 分子式: C22H20N4O2S
• 平均质量: 404.4848
• 单一同位素质量: 404.1306969
• SMILES: C1(C(=O)Nc2cc3CN(C(=O)c4nnsc4)CCc3cc2)(CC1)c1ccccc1
• Canonical SMILES: O=C(C1(CC1)c1ccccc1)Nc1ccc2c(c1)CN(CC2)C(=O)c1csnn1
• InChI: InChI=1S/C22H20N4O2S/c27-20(19-14-29-25-24-19)26-11-8-15-6-7-18(12-16(15)13-26)23-21(28)22(9-10-22)17-4-2-1-3-5-17/h1-7,12,14H,8-11,13H2,(H,23,28)
• InChIKey: ODDDTHYKBAPNRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-phenyl-N-[2-(1,2,3-thiadiazole-4-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]cyclopropane-1-carboxamide
• IUPAC传统名: 1-phenyl-N-[2-(1,2,3-thiadiazole-4-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]cyclopropane-1-carboxamide
• 别名: 1-phenyl-N-[2-(1,2,3-thiadiazol-4-ylcarbonyl)-1,2,3,4-tetrahydro-7-isoquinolinyl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.578348
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7175126
• LogD (pH = 7.4): 3.7175124
• Log P: 3.7175126
• 摩尔折射率: 113.6362 cm^3
• 极化性: 41.93205 Å^3
• 极化表面积: 75.19 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: 4
• 质子供体: 1
• Log P: 1.93
• LOG S: -5.8
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4