4-{[1-(3-chloro-4-fluorophenyl)-5-(pyrrolidin-3-yl)-1H-1,2,4-triazol-3-yl]methyl}-1-methylpiperidine

• ChemBase编号: 558872
• 分子式: C19H25ClFN5
• 平均质量: 377.8867032
• 单一同位素质量: 377.17825173
• SMILES: n1(c(nc(n1)CC1CCN(CC1)C)C1CNCC1)c1cc(c(cc1)F)Cl
• Canonical SMILES: CN1CCC(CC1)Cc1nc(n(n1)c1ccc(c(c1)Cl)F)C1CCNC1
• InChI: InChI=1S/C19H25ClFN5/c1-25-8-5-13(6-9-25)10-18-23-19(14-4-7-22-12-14)26(24-18)15-2-3-17(21)16(20)11-15/h2-3,11,13-14,22H,4-10,12H2,1H3
• InChIKey: WJALPRFZEVFVBH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.461794
• LogD (pH = 7.4): -1.3225826
• Log P: 3.113518
• 摩尔折射率: 103.6581 cm^3
• 极化性: 39.7713 Å^3
• 极化表面积: 45.98 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: 1
• Log P: 3.27
• LOG S: -3.74
• 极化表面积: 45.98 Å^2
• 可自由旋转的化学键: 4