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

• ChemBase编号: 690272
• 分子式: C21H29N7
• 平均质量: 379.50186
• 单一同位素质量: 379.24844396
• SMILES: n1(c(nnc1C1CCN(CC1)CCCc1cnccc1)Cn1c(ncc1)C)C
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)CCCc1cccnc1)Cn1ccnc1C
• InChI: InChI=1S/C21H29N7/c1-17-23-10-14-28(17)16-20-24-25-21(26(20)2)19-7-12-27(13-8-19)11-4-6-18-5-3-9-22-15-18/h3,5,9-10,14-15,19H,4,6-8,11-13,16H2,1-2H3
• InChIKey: PYGDGSFNNALORS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.395581
• LogD (pH = 7.4): -0.9013234
• Log P: 0.99363166
• 摩尔折射率: 112.3362 cm^3
• 极化性: 42.027878 Å^3
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.05
• LOG S: -0.56
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 7