1-(oxolan-2-ylmethyl)-N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 565703
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: c1(nnn(c1)CC1OCCC1)C(=O)NCc1ccc(N2C(=O)CCC2)cc1
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCO1)NCc1ccc(cc1)N1CCCC1=O
• InChI: InChI=1S/C19H23N5O3/c25-18-4-1-9-24(18)15-7-5-14(6-8-15)11-20-19(26)17-13-23(22-21-17)12-16-3-2-10-27-16/h5-8,13,16H,1-4,9-12H2,(H,20,26)
• InChIKey: FSEAAAWLQCJYSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(oxolan-2-ylmethyl)-N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(oxolan-2-ylmethyl)-N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}-1,2,3-triazole-4-carboxamide
• 别名: N-[4-(2-oxo-1-pyrrolidinyl)benzyl]-1-(tetrahydro-2-furanylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.7009
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9522379
• LogD (pH = 7.4): 0.952219
• Log P: 0.95223826
• 摩尔折射率: 110.663 cm^3
• 极化性: 37.51478 Å^3
• 极化表面积: 89.35 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: 6
• 质子供体: 1
• Log P: 1.05
• LOG S: -4.5
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6