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

• ChemBase编号: 318132
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: n1(c(nnc1Cn1c(ncc1)C)C1CN(C(=O)c2ccncc2)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)C(=O)c1ccncc1)Cn1ccnc1C
• InChI: InChI=1S/C19H23N7O/c1-14-21-9-11-25(14)13-17-22-23-18(24(17)2)16-4-3-10-26(12-16)19(27)15-5-7-20-8-6-15/h5-9,11,16H,3-4,10,12-13H2,1-2H3
• InChIKey: KEFQBNWVPHTRNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-{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: 4-(3-{4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}piperidine-1-carbonyl)pyridine
• 别名: 4-[(3-{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): -1.2350447
• LogD (pH = 7.4): -0.44943422
• Log P: -0.2270951
• 摩尔折射率: 103.1553 cm^3
• 极化性: 37.991756 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: -1.07
• LOG S: -2.26
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 4