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

• ChemBase编号: 340588
• 分子式: C16H22N6OS
• 平均质量: 346.45048
• 单一同位素质量: 346.15758035
• SMILES: c1(n(nnn1)C)SCCNC(=O)C1N(Cc2c(C1)cccc2)CC
• Canonical SMILES: CCN1Cc2ccccc2CC1C(=O)NCCSc1nnnn1C
• InChI: InChI=1S/C16H22N6OS/c1-3-22-11-13-7-5-4-6-12(13)10-14(22)15(23)17-8-9-24-16-18-19-20-21(16)2/h4-7,14H,3,8-11H2,1-2H3,(H,17,23)
• InChIKey: ZLAVGMZVFYMFBI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.070648
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.2629285
• LogD (pH = 7.4): 1.5387238
• Log P: 1.6519805
• 摩尔折射率: 109.2087 cm^3
• 极化性: 36.569862 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.1
• LOG S: -3.52
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6