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

• ChemBase编号: 740737
• 分子式: C18H25N5OS
• 平均质量: 359.489
• 单一同位素质量: 359.17798145
• SMILES: n1(c(nnc1C)SCCNC(=O)C1N(Cc2c(C1)cccc2)C)CC
• Canonical SMILES: CCn1c(SCCNC(=O)C2Cc3ccccc3CN2C)nnc1C
• InChI: InChI=1S/C18H25N5OS/c1-4-23-13(2)20-21-18(23)25-10-9-19-17(24)16-11-14-7-5-6-8-15(14)12-22(16)3/h5-8,16H,4,9-12H2,1-3H3,(H,19,24)
• InChIKey: YQDULXKGOCMFRJ-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}-2-methyl-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}-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
• 别名: N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}-2-methyl-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.240289
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.37396532
• LogD (pH = 7.4): 1.4711726
• Log P: 1.5403337
• 摩尔折射率: 104.2405 cm^3
• 极化性: 39.186474 Å^3
• 极化表面积: 63.05 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: 4
• 质子供体: 1
• Log P: 1.92
• LOG S: -3.46
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6