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

• ChemBase编号: 687661
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: n1c(n[nH]c1CCNC(=O)C1N(Cc2c(C1)cccc2)C)c1cnccc1
• Canonical SMILES: O=C(C1Cc2ccccc2CN1C)NCCc1[nH]nc(n1)c1cccnc1
• InChI: InChI=1S/C20H22N6O/c1-26-13-16-6-3-2-5-14(16)11-17(26)20(27)22-10-8-18-23-19(25-24-18)15-7-4-9-21-12-15/h2-7,9,12,17H,8,10-11,13H2,1H3,(H,22,27)(H,23,24,25)
• InChIKey: IVOJXOGSEFWWIT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.032819
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.3842956
• LogD (pH = 7.4): 1.6920764
• Log P: 1.6070203
• 摩尔折射率: 115.2138 cm^3
• 极化性: 40.12065 Å^3
• 极化表面积: 86.8 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: 5
• 质子供体: 2
• Log P: 1.35
• LOG S: -3.0
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 5