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

• ChemBase编号: 546835
• 分子式: C21H32N6O
• 平均质量: 384.51838
• 单一同位素质量: 384.26375967
• SMILES: n1(c(nnc1C1CCN(Cc2cnc(cc2)OCC)CC1)CN1CCCC1)C
• Canonical SMILES: CCOc1ccc(cn1)CN1CCC(CC1)c1nnc(n1C)CN1CCCC1
• InChI: InChI=1S/C21H32N6O/c1-3-28-20-7-6-17(14-22-20)15-27-12-8-18(9-13-27)21-24-23-19(25(21)2)16-26-10-4-5-11-26/h6-7,14,18H,3-5,8-13,15-16H2,1-2H3
• InChIKey: UFNPMYXJQLZRAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxy-5-({4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)pyridine
• IUPAC传统名: 2-ethoxy-5-({4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)pyridine
• 别名: 2-ethoxy-5-({4-[4-methyl-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: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.473525
• LogD (pH = 7.4): 0.6751473
• Log P: 1.4484464
• 摩尔折射率: 113.6844 cm^3
• 极化性: 42.851616 Å^3
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.99
• LOG S: -2.69
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 7