2-[4-(5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]pyrrolidine-1-carboxamide

• ChemBase编号: 774099
• 分子式: C19H24N6O3
• 平均质量: 384.43226
• 单一同位素质量: 384.19098866
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)C2N(C(=O)N)CCC2)CC1)c1ccccc1
• Canonical SMILES: O=C(C1CCCN1C(=O)N)N1CCC(CC1)c1n[nH]c(=O)n1c1ccccc1
• InChI: InChI=1S/C19H24N6O3/c20-18(27)24-10-4-7-15(24)17(26)23-11-8-13(9-12-23)16-21-22-19(28)25(16)14-5-2-1-3-6-14/h1-3,5-6,13,15H,4,7-12H2,(H2,20,27)(H,22,28)
• InChIKey: JHXPDQRKLNKIJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]pyrrolidine-1-carboxamide
• IUPAC传统名: 2-[4-(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]pyrrolidine-1-carboxamide
• 别名: 2-{[4-(5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]carbonyl}pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 9.632315
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.43786767
• LogD (pH = 7.4): 0.4355522
• Log P: 0.4378973
• 摩尔折射率: 101.5006 cm^3
• 极化性: 38.760864 Å^3
• 极化表面积: 111.34 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.75
• LOG S: -1.82
• 极化表面积: 117.32 Å^2
• 可自由旋转的化学键: 3