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

• ChemBase编号: 348803
• 分子式: C17H21N7
• 平均质量: 323.39554
• 单一同位素质量: 323.18584371
• SMILES: n1(c(nnc1C1CCN(c2ccncc2)CC1)Cn1cncc1)C
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)c1ccncc1)Cn1cncc1
• InChI: InChI=1S/C17H21N7/c1-22-16(12-23-11-8-19-13-23)20-21-17(22)14-4-9-24(10-5-14)15-2-6-18-7-3-15/h2-3,6-8,11,13-14H,4-5,9-10,12H2,1H3
• InChIKey: GUBNXYOAGQENJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyridine
• IUPAC传统名: 4-{4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl}pyridine
• 别名: 4-{4-[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): -1.2053165
• LogD (pH = 7.4): -0.5975645
• Log P: 0.30398414
• 摩尔折射率: 94.4254 cm^3
• 极化性: 34.432983 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: 0.4
• LOG S: -1.9
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 4