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

• ChemBase编号: 705361
• 分子式: C18H26N6
• 平均质量: 326.43924
• 单一同位素质量: 326.22189486
• SMILES: n1(c(nnc1CN1CCCC1)C1CN(c2ccncc2)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)c1ccncc1)CN1CCCC1
• InChI: InChI=1S/C18H26N6/c1-22-17(14-23-10-2-3-11-23)20-21-18(22)15-5-4-12-24(13-15)16-6-8-19-9-7-16/h6-9,15H,2-5,10-14H2,1H3
• InChIKey: LYDSLTHWBMIQLU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.5878729
• LogD (pH = 7.4): -0.030292014
• Log P: 0.9774067
• 摩尔折射率: 97.891 cm^3
• 极化性: 36.2583 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.4
• LOG S: -1.77
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4