5-chloro-N-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)-1H-1,2,4-triazole-3-carboxamide

• ChemBase编号: 488524
• 分子式: C19H25ClFN5O
• 平均质量: 393.8861032
• 单一同位素质量: 393.17316635
• SMILES: c1(nc([nH]n1)Cl)C(=O)N(CC1CN(CCc2cc(F)ccc2)CCC1)CC
• Canonical SMILES: CCN(C(=O)c1n[nH]c(n1)Cl)CC1CCCN(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C19H25ClFN5O/c1-2-26(18(27)17-22-19(20)24-23-17)13-15-6-4-9-25(12-15)10-8-14-5-3-7-16(21)11-14/h3,5,7,11,15H,2,4,6,8-10,12-13H2,1H3,(H,22,23,24)
• InChIKey: UIXVVDVIUZRRES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)-1H-1,2,4-triazole-3-carboxamide
• IUPAC传统名: 5-chloro-N-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)-1H-1,2,4-triazole-3-carboxamide
• 别名: 5-chloro-N-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)-1H-1,2,4-triazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 5.7439957
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0805374
• LogD (pH = 7.4): 1.546199
• Log P: 1.5025942
• 摩尔折射率: 106.981 cm^3
• 极化性: 39.52155 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.29
• LOG S: -4.88
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 7