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

• ChemBase编号: 504263
• 分子式: C21H32N6
• 平均质量: 368.51898
• 单一同位素质量: 368.26884505
• SMILES: n1(c(nnc1C1CCN(Cc2ncc(cc2)CC)CC1)CN1CCCC1)C
• Canonical SMILES: CCc1ccc(nc1)CN1CCC(CC1)c1nnc(n1C)CN1CCCC1
• InChI: InChI=1S/C21H32N6/c1-3-17-6-7-19(22-14-17)15-27-12-8-18(9-13-27)21-24-23-20(25(21)2)16-26-10-4-5-11-26/h6-7,14,18H,3-5,8-13,15-16H2,1-2H3
• InChIKey: QZAVKSMSMQXWJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-2-({4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)pyridine
• IUPAC传统名: 5-ethyl-2-({4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)pyridine
• 别名: 5-ethyl-2-({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

Provided by Chembridge

• 极化表面积: 50.08 Å^2
• 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

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.7571008
• LogD (pH = 7.4): 1.2306001
• Log P: 1.6943141
• 摩尔折射率: 111.2791 cm^3
• 极化性: 42.098118 Å^3
• 极化表面积: 50.08 Å^2