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

• ChemBase编号: 600362
• 分子式: C20H30N6
• 平均质量: 354.4924
• 单一同位素质量: 354.25319499
• SMILES: n1(c(nnc1C1CCN(c2cc(ncc2)C)CC1)CN1CCCC1)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)c1ccnc(c1)C)CN1CCCC1
• InChI: InChI=1S/C20H30N6/c1-3-26-19(15-24-10-4-5-11-24)22-23-20(26)17-7-12-25(13-8-17)18-6-9-21-16(2)14-18/h6,9,14,17H,3-5,7-8,10-13,15H2,1-2H3
• InChIKey: GAZTZBXLGQTZNS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.7433715
• LogD (pH = 7.4): -0.12175128
• Log P: 1.3096774
• 摩尔折射率: 107.3851 cm^3
• 极化性: 39.865395 Å^3
• 极化表面积: 50.08 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: 4
• 质子供体: 0
• Log P: 2.36
• LOG S: -2.79
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5