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

• ChemBase编号: 777256
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: n1(c(nn(c1=O)C)C1CN(C(=O)C2(CC2)C(=O)N)CCC1)c1ccccc1
• Canonical SMILES: NC(=O)C1(CC1)C(=O)N1CCCC(C1)c1nn(c(=O)n1c1ccccc1)C
• InChI: InChI=1S/C19H23N5O3/c1-22-18(27)24(14-7-3-2-4-8-14)15(21-22)13-6-5-11-23(12-13)17(26)19(9-10-19)16(20)25/h2-4,7-8,13H,5-6,9-12H2,1H3,(H2,20,25)
• InChIKey: DYNXDDUBFUUQPC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.490466
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1354403
• LogD (pH = 7.4): 1.1354403
• Log P: 1.1354403
• 摩尔折射率: 98.0197 cm^3
• 极化性: 37.6071 Å^3
• 极化表面积: 99.31 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: 4
• 质子供体: 1
• Log P: -1.68
• LOG S: -1.77
• 极化表面积: 103.22 Å^2
• 可自由旋转的化学键: 4