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

• ChemBase编号: 517172
• 分子式: C18H23N7
• 平均质量: 337.42212
• 单一同位素质量: 337.20149377
• SMILES: n1(c(nnc1C1CCN(Cc2cnccc2)CC1)Cn1cncc1)C
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)Cc1cccnc1)Cn1cncc1
• InChI: InChI=1S/C18H23N7/c1-23-17(13-25-10-7-20-14-25)21-22-18(23)16-4-8-24(9-5-16)12-15-3-2-6-19-11-15/h2-3,6-7,10-11,14,16H,4-5,8-9,12-13H2,1H3
• InChIKey: PHXZUIQKCYVJEE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.013517
• LogD (pH = 7.4): -0.7753316
• Log P: 0.13733706
• 摩尔折射率: 98.5395 cm^3
• 极化性: 36.655582 Å^3
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.11
• LOG S: -0.57
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 5