5-chloro-3-[3-(5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 374199
• 分子式: C19H18ClN5O3
• 平均质量: 399.83092
• 单一同位素质量: 399.10981714
• SMILES: n1(c(n[nH]c1=O)C1CN(C(=O)c2c(=O)[nH]cc(c2)Cl)CCC1)c1ccccc1
• Canonical SMILES: Clc1c[nH]c(=O)c(c1)C(=O)N1CCCC(C1)c1n[nH]c(=O)n1c1ccccc1
• InChI: InChI=1S/C19H18ClN5O3/c20-13-9-15(17(26)21-10-13)18(27)24-8-4-5-12(11-24)16-22-23-19(28)25(16)14-6-2-1-3-7-14/h1-3,6-7,9-10,12H,4-5,8,11H2,(H,21,26)(H,23,28)
• InChIKey: CMVNHQMOZQDJFZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.944438
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5271093
• LogD (pH = 7.4): 1.5161175
• Log P: 1.5272509
• 摩尔折射率: 103.8755 cm^3
• 极化性: 38.996624 Å^3
• 极化表面积: 94.11 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: -0.99
• LOG S: -2.58
• 极化表面积: 103.85 Å^2
• 可自由旋转的化学键: 3