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

• ChemBase编号: 492816
• 分子式: C18H23N7
• 平均质量: 337.42212
• 单一同位素质量: 337.20149377
• SMILES: n1(c(nnc1C1CCN(c2ccncc2)CC1)Cn1c(ncc1)C)C
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)c1ccncc1)Cn1ccnc1C
• InChI: InChI=1S/C18H23N7/c1-14-20-9-12-25(14)13-17-21-22-18(23(17)2)15-5-10-24(11-6-15)16-3-7-19-8-4-16/h3-4,7-9,12,15H,5-6,10-11,13H2,1-2H3
• InChIKey: ONDOPMXOHHGNPX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.5618635
• LogD (pH = 7.4): -0.63609326
• Log P: 0.4270489
• 摩尔折射率: 98.8661 cm^3
• 极化性: 36.1951 Å^3
• 极化表面积: 64.66 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: 4
• 质子供体: 0
• Log P: 0.48
• LOG S: -2.07
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 4