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

• ChemBase编号: 558442
• 分子式: C18H23N7
• 平均质量: 337.42212
• 单一同位素质量: 337.20149377
• SMILES: c1(n(c(nn1)C1CCN(Cc2ccncc2)CC1)C)Cn1nccc1
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)Cc1ccncc1)Cn1cccn1
• InChI: InChI=1S/C18H23N7/c1-23-17(14-25-10-2-7-20-25)21-22-18(23)16-5-11-24(12-6-16)13-15-3-8-19-9-4-15/h2-4,7-10,16H,5-6,11-14H2,1H3
• InChIKey: DDHPZANRGHSDEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)pyridine
• IUPAC传统名: 4-({4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)pyridine
• 别名: 4-({4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-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): -2.244329
• LogD (pH = 7.4): -0.4690823
• Log P: 0.45999107
• 摩尔折射率: 109.5914 cm^3
• 极化性: 36.649094 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: 0.27
• LOG S: -0.89
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 5