1-(4-chlorophenyl)-3-(furan-2-yl)-4-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 316121
• 分子式: C19H19ClN4O3
• 平均质量: 386.83216
• 单一同位素质量: 386.11456817
• SMILES: n1(c(nn(c1=O)c1ccc(cc1)Cl)c1occc1)CC(=O)N1C(CCC1)C
• Canonical SMILES: Clc1ccc(cc1)n1nc(n(c1=O)CC(=O)N1CCCC1C)c1ccco1
• InChI: InChI=1S/C19H19ClN4O3/c1-13-4-2-10-22(13)17(25)12-23-18(16-5-3-11-27-16)21-24(19(23)26)15-8-6-14(20)7-9-15/h3,5-9,11,13H,2,4,10,12H2,1H3
• InChIKey: HMZDXNFOGLZRNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chlorophenyl)-3-(furan-2-yl)-4-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 2-(4-chlorophenyl)-5-(furan-2-yl)-4-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]-1,2,4-triazol-3-one
• 别名: 2-(4-chlorophenyl)-5-(2-furyl)-4-[2-(2-methyl-1-pyrrolidinyl)-2-oxoethyl]-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 15.142962
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0046833
• LogD (pH = 7.4): 3.0046833
• Log P: 3.0046833
• 摩尔折射率: 100.2628 cm^3
• 极化性: 38.097176 Å^3
• 极化表面积: 69.36 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: 0
• Log P: 1.7
• LOG S: -3.47
• 极化表面积: 73.27 Å^2
• 可自由旋转的化学键: 4