(2S)-1-{2-[4-(2H-1,3-benzodioxol-5-yl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]acetyl}pyrrolidine-2-carboxamide

• ChemBase编号: 512500
• 分子式: C17H19N5O5
• 平均质量: 373.36326
• 单一同位素质量: 373.13861873
• SMILES: n1(c(=O)n(nc1C)CC(=O)N1[C@H](C(=O)N)CCC1)c1cc2c(OCO2)cc1
• Canonical SMILES: NC(=O)[C@@H]1CCCN1C(=O)Cn1nc(n(c1=O)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C17H19N5O5/c1-10-19-21(8-15(23)20-6-2-3-12(20)16(18)24)17(25)22(10)11-4-5-13-14(7-11)27-9-26-13/h4-5,7,12H,2-3,6,8-9H2,1H3,(H2,18,24)/t12-/m0/s1
• InChIKey: HBKRNNXJFLGRHJ-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-{2-[4-(2H-1,3-benzodioxol-5-yl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]acetyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-1-{2-[4-(2H-1,3-benzodioxol-5-yl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]acetyl}pyrrolidine-2-carboxamide
• 别名: 1-{[4-(1,3-benzodioxol-5-yl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]acetyl}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.135515
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.4241271
• LogD (pH = 7.4): -0.4241271
• Log P: -0.4241271
• 摩尔折射率: 91.3968 cm^3
• 极化性: 35.39218 Å^3
• 极化表面积: 117.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.5
• LOG S: -1.95
• 极化表面积: 121.68 Å^2
• 可自由旋转的化学键: 4