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

• ChemBase编号: 530486
• 分子式: C17H21N7
• 平均质量: 323.39554
• 单一同位素质量: 323.18584371
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(c2ccncc2)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)c1ccncc1)Cn1cncc1
• InChI: InChI=1S/C17H21N7/c1-22-16(12-23-10-8-19-13-23)20-21-17(22)14-3-2-9-24(11-14)15-4-6-18-7-5-15/h4-8,10,13-14H,2-3,9,11-12H2,1H3
• InChIKey: DSUKRHBVZCYSFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyridine
• IUPAC传统名: 4-{3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl}pyridine
• 别名: 4-{3-[5-(1H-imidazol-1-ylmethyl)-4-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): -1.049215
• LogD (pH = 7.4): -0.44003126
• Log P: 0.45989162
• 摩尔折射率: 94.2714 cm^3
• 极化性: 34.432667 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: 0.43
• LOG S: -1.93
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 4