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

• ChemBase编号: 433170
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: n1(c(nn(c1=O)C)C1CN(C(=O)C2(CC2)C#N)CCC1)c1ccccc1
• Canonical SMILES: N#CC1(CC1)C(=O)N1CCCC(C1)c1nn(c(=O)n1c1ccccc1)C
• InChI: InChI=1S/C19H21N5O2/c1-22-18(26)24(15-7-3-2-4-8-15)16(21-22)14-6-5-11-23(12-14)17(25)19(13-20)9-10-19/h2-4,7-8,14H,5-6,9-12H2,1H3
• InChIKey: GYIOVHRVWRTXDI-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-carbonitrile
• IUPAC传统名: 1-[3-(1-methyl-5-oxo-4-phenyl-1,2,4-triazol-3-yl)piperidine-1-carbonyl]cyclopropane-1-carbonitrile
• 别名: 1-{[3-(1-methyl-5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]carbonyl}cyclopropanecarbonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0003319
• LogD (pH = 7.4): 2.0003319
• Log P: 2.0003319
• 摩尔折射率: 95.1768 cm^3
• 极化性: 36.21977 Å^3
• 极化表面积: 80.01 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: 0
• Log P: -0.9
• LOG S: -2.57
• 极化表面积: 83.92 Å^2
• 可自由旋转的化学键: 3