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

• ChemBase编号: 698535
• 分子式: C19H24N6
• 平均质量: 336.43406
• 单一同位素质量: 336.2062448
• SMILES: n1(n2cnnc2)c(cc(c1C)CN1CCC(CC1)c1ccncc1)C
• Canonical SMILES: Cc1cc(c(n1n1cnnc1)C)CN1CCC(CC1)c1ccncc1
• InChI: InChI=1S/C19H24N6/c1-15-11-19(16(2)25(15)24-13-21-22-14-24)12-23-9-5-18(6-10-23)17-3-7-20-8-4-17/h3-4,7-8,11,13-14,18H,5-6,9-10,12H2,1-2H3
• InChIKey: LRNLHSRIOJXHHZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 5.5): -2.813867
• LogD (pH = 7.4): -1.042676
• Log P: 0.44408256
• 摩尔折射率: 104.738 cm^3
• 极化性: 37.533085 Å^3
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0

Provided by Chembridge

• Log P: 1.91
• LOG S: -0.98
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0