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

• ChemBase编号: 645562
• 分子式: C18H23N7
• 平均质量: 337.42212
• 单一同位素质量: 337.20149377
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(Cc2ncccc2)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)Cc1ccccn1)Cn1cncc1
• InChI: InChI=1S/C18H23N7/c1-23-17(13-25-10-8-19-14-25)21-22-18(23)15-5-4-9-24(11-15)12-16-6-2-3-7-20-16/h2-3,6-8,10,14-15H,4-5,9,11-13H2,1H3
• InChIKey: FJZPKQREKJRNRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)pyridine
• IUPAC传统名: 2-({3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)pyridine
• 别名: 2-({3-[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): -2.3015997
• LogD (pH = 7.4): -0.14239736
• Log P: 0.3747164
• 摩尔折射率: 97.8633 cm^3
• 极化性: 36.656128 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: -0.01
• LOG S: -0.65
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 5