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

• ChemBase编号: 588989
• 分子式: C16H19N5O2S
• 平均质量: 345.41936
• 单一同位素质量: 345.12594587
• SMILES: N1(C(Cc2c(C1)cccc2)C(=O)N)C(=O)CSc1nc(n[nH]1)CC
• Canonical SMILES: CCc1n[nH]c(n1)SCC(=O)N1Cc2ccccc2CC1C(=O)N
• InChI: InChI=1S/C16H19N5O2S/c1-2-13-18-16(20-19-13)24-9-14(22)21-8-11-6-4-3-5-10(11)7-12(21)15(17)23/h3-6,12H,2,7-9H2,1H3,(H2,17,23)(H,18,19,20)
• InChIKey: MUCTVXSMOYCATI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.246326
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6671351
• LogD (pH = 7.4): 1.6117995
• Log P: 1.667902
• 摩尔折射率: 93.8251 cm^3
• 极化性: 35.29093 Å^3
• 极化表面积: 104.97 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: 4
• 质子供体: 2
• Log P: 1.44
• LOG S: -2.94
• 极化表面积: 104.97 Å^2
• 可自由旋转的化学键: 5