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

• ChemBase编号: 338480
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: n1(c(nnc1C1CCN(C(=O)c2cnccc2)CC1)Cn1c(ncc1)C)C
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)C(=O)c1cccnc1)Cn1ccnc1C
• InChI: InChI=1S/C19H23N7O/c1-14-21-8-11-26(14)13-17-22-23-18(24(17)2)15-5-9-25(10-6-15)19(27)16-4-3-7-20-12-16/h3-4,7-8,11-12,15H,5-6,9-10,13H2,1-2H3
• InChIKey: DFUORCGNNAOZRP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.3930423
• LogD (pH = 7.4): -0.6053683
• Log P: -0.38300255
• 摩尔折射率: 103.3093 cm^3
• 极化性: 37.992455 Å^3
• 极化表面积: 81.73 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: 5
• 质子供体: 0
• Log P: -1.02
• LOG S: -2.3
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 4