2-(1-{[2,5-dimethyl-1-(4H-1,2,4-triazol-4-yl)-1H-pyrrol-3-yl]methyl}piperidine-3-carbonyl)pyridine

• ChemBase编号: 667194
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: n1(n2cnnc2)c(cc(c1C)CN1CC(C(=O)c2ncccc2)CCC1)C
• Canonical SMILES: O=C(c1ccccn1)C1CCCN(C1)Cc1cc(n(c1C)n1cnnc1)C
• InChI: InChI=1S/C20H24N6O/c1-15-10-18(16(2)26(15)25-13-22-23-14-25)12-24-9-5-6-17(11-24)20(27)19-7-3-4-8-21-19/h3-4,7-8,10,13-14,17H,5-6,9,11-12H2,1-2H3
• InChIKey: RAUNAGJWALIEFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[2,5-dimethyl-1-(4H-1,2,4-triazol-4-yl)-1H-pyrrol-3-yl]methyl}piperidine-3-carbonyl)pyridine
• IUPAC传统名: 2-(1-{[2,5-dimethyl-1-(1,2,4-triazol-4-yl)pyrrol-3-yl]methyl}piperidine-3-carbonyl)pyridine
• 别名: (1-{[2,5-dimethyl-1-(4H-1,2,4-triazol-4-yl)-1H-pyrrol-3-yl]methyl}piperidin-3-yl)(pyridin-2-yl)methanone

理论计算性质

JChem

• Acid pKa: 15.383462
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.8929197
• LogD (pH = 7.4): -0.13275617
• Log P: 0.54200083
• 摩尔折射率: 109.6254 cm^3
• 极化性: 39.514133 Å^3
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.5
• LOG S: -2.98
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 5