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

• ChemBase编号: 516789
• 分子式: C20H30N6
• 平均质量: 354.4924
• 单一同位素质量: 354.25319499
• SMILES: n1(c(nnc1C1CCN(Cc2ncccc2)CC1)CN1CCCC1)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)Cc1ccccn1)CN1CCCC1
• InChI: InChI=1S/C20H30N6/c1-2-26-19(16-24-11-5-6-12-24)22-23-20(26)17-8-13-25(14-9-17)15-18-7-3-4-10-21-18/h3-4,7,10,17H,2,5-6,8-9,11-16H2,1H3
• InChIKey: NCCRDWYXOQGSDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)pyridine
• IUPAC传统名: 2-({4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)pyridine
• 别名: 2-({4-[4-ethyl-5-(pyrrolidin-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): -2.381959
• LogD (pH = 7.4): 0.6205413
• Log P: 1.093132
• 摩尔折射率: 106.3855 cm^3
• 极化性: 40.33299 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.39
• LOG S: -0.66
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 6