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

• ChemBase编号: 473066
• 分子式: C19H26FN5O2
• 平均质量: 375.4404432
• 单一同位素质量: 375.20705332
• SMILES: c1([nH]c(=O)[nH]n1)C(=O)N(CC1CN(CCc2cc(F)ccc2)CCC1)CC
• Canonical SMILES: CCN(C(=O)c1n[nH]c(=O)[nH]1)CC1CCCN(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C19H26FN5O2/c1-2-25(18(26)17-21-19(27)23-22-17)13-15-6-4-9-24(12-15)10-8-14-5-3-7-16(20)11-14/h3,5,7,11,15H,2,4,6,8-10,12-13H2,1H3,(H2,21,22,23,27)
• InChIKey: APPSAECNHAUXBH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.514156
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.81373054
• LogD (pH = 7.4): 0.7288481
• Log P: 0.9595221
• 摩尔折射率: 101.079 cm^3
• 极化性: 38.249332 Å^3
• 极化表面积: 77.04 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: 2
• Log P: 1.22
• LOG S: -2.98
• 极化表面积: 85.09 Å^2
• 可自由旋转的化学键: 7