N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-1-oxo-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 492217
• 分子式: C17H21N5O2S
• 平均质量: 359.44594
• 单一同位素质量: 359.14159594
• SMILES: n1(c(nnc1C)SCCNC(=O)C1NC(=O)c2c(C1)cccc2)CC
• Canonical SMILES: CCn1c(SCCNC(=O)C2NC(=O)c3c(C2)cccc3)nnc1C
• InChI: InChI=1S/C17H21N5O2S/c1-3-22-11(2)20-21-17(22)25-9-8-18-16(24)14-10-12-6-4-5-7-13(12)15(23)19-14/h4-7,14H,3,8-10H2,1-2H3,(H,18,24)(H,19,23)
• InChIKey: GRMIVXFQVSFMMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-1-oxo-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: N-{2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide
• 别名: N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}-1-oxo-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.536029
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.67280096
• LogD (pH = 7.4): 0.67324764
• Log P: 0.6732534
• 摩尔折射率: 99.6729 cm^3
• 极化性: 36.848137 Å^3
• 极化表面积: 88.91 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 2
• Log P: 0.54
• LOG S: -2.28
• 极化表面积: 88.91 Å^2