3-[({1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl}amino)methyl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 782168
• 分子式: C14H16ClF3N6O
• 平均质量: 376.7646496
• 单一同位素质量: 376.1026215
• SMILES: [nH]1c(=O)[nH]nc1CNC1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
• Canonical SMILES: Clc1cc(cnc1N1CCC(CC1)NCc1n[nH]c(=O)[nH]1)C(F)(F)F
• InChI: InChI=1S/C14H16ClF3N6O/c15-10-5-8(14(16,17)18)6-20-12(10)24-3-1-9(2-4-24)19-7-11-21-13(25)23-22-11/h5-6,9,19H,1-4,7H2,(H2,21,22,23,25)
• InChIKey: VSIHBQWTAAUUAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[({1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl}amino)methyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-[({1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl}amino)methyl]-2,4-dihydro-1,2,4-triazol-3-one
• 别名: 5-[({1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl}amino)methyl]-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 8.401971
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.5793612
• LogD (pH = 7.4): 1.0695578
• Log P: 1.2746245
• 摩尔折射率: 86.1846 cm^3
• 极化性: 31.70307 Å^3
• 极化表面积: 81.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.12
• LOG S: -3.76
• 极化表面积: 89.7 Å^2
• 可自由旋转的化学键: 5