N-{2-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}oxolane-2-carboxamide

• ChemBase编号: 379817
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: N1(C(=O)CCn2ncnc2)Cc2c(CC1)ccc(NC(=O)C1OCCC1)c2
• Canonical SMILES: O=C(C1CCCO1)Nc1ccc2c(c1)CN(CC2)C(=O)CCn1cncn1
• InChI: InChI=1S/C19H23N5O3/c25-18(6-8-24-13-20-12-21-24)23-7-5-14-3-4-16(10-15(14)11-23)22-19(26)17-2-1-9-27-17/h3-4,10,12-13,17H,1-2,5-9,11H2,(H,22,26)
• InChIKey: SBIVDKDXYJCQQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}oxolane-2-carboxamide
• IUPAC传统名: N-{2-[3-(1,2,4-triazol-1-yl)propanoyl]-3,4-dihydro-1H-isoquinolin-7-yl}oxolane-2-carboxamide
• 别名: N-{2-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-1,2,3,4-tetrahydro-7-isoquinolinyl}tetrahydro-2-furancarboxamide

理论计算性质

JChem

• Acid pKa: 12.801277
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.515453
• LogD (pH = 7.4): 0.5156913
• Log P: 0.515696
• 摩尔折射率: 113.06 cm^3
• 极化性: 37.784344 Å^3
• 极化表面积: 89.35 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: 6
• 质子供体: 1
• Log P: 0.17
• LOG S: -3.26
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 5