2-({4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)-6-methylpyridine

• ChemBase编号: 422213
• 分子式: C21H32N6
• 平均质量: 368.51898
• 单一同位素质量: 368.26884505
• SMILES: n1(c(nnc1C1CCN(Cc2nc(ccc2)C)CC1)CN1CCCC1)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)Cc1cccc(n1)C)CN1CCCC1
• InChI: InChI=1S/C21H32N6/c1-3-27-20(16-25-11-4-5-12-25)23-24-21(27)18-9-13-26(14-10-18)15-19-8-6-7-17(2)22-19/h6-8,18H,3-5,9-16H2,1-2H3
• InChIKey: VDJBGLFBAYYKEO-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)-6-methylpyridine
• IUPAC传统名: 2-({4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)-6-methylpyridine
• 别名: 2-({4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)-6-methylpyridine

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 0
• Log P: 1.85
• LOG S: -1.16
• 极化表面积: 50.08 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.3565872
• LogD (pH = 7.4): 0.69413686
• Log P: 1.2245021
• 摩尔折射率: 110.977 cm^3
• 极化性: 42.098984 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 6