4-[2-(3-hydroxy-3-phenylpyrrolidin-1-yl)-2-oxoethyl]-3-methyl-1-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 351278
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: n1(c(=O)n(nc1C)c1ccccc1)CC(=O)N1CC(CC1)(c1ccccc1)O
• Canonical SMILES: O=C(N1CCC(C1)(O)c1ccccc1)Cn1c(C)nn(c1=O)c1ccccc1
• InChI: InChI=1S/C21H22N4O3/c1-16-22-25(18-10-6-3-7-11-18)20(27)24(16)14-19(26)23-13-12-21(28,15-23)17-8-4-2-5-9-17/h2-11,28H,12-15H2,1H3
• InChIKey: PWQHZOJBGGVQPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(3-hydroxy-3-phenylpyrrolidin-1-yl)-2-oxoethyl]-3-methyl-1-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-[2-(3-hydroxy-3-phenylpyrrolidin-1-yl)-2-oxoethyl]-5-methyl-2-phenyl-1,2,4-triazol-3-one
• 别名: 4-[2-(3-hydroxy-3-phenyl-1-pyrrolidinyl)-2-oxoethyl]-5-methyl-2-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 13.648856
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5701866
• LogD (pH = 7.4): 1.5701864
• Log P: 1.5701866
• 摩尔折射率: 103.7979 cm^3
• 极化性: 39.923225 Å^3
• 极化表面积: 76.45 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: 1.95
• LOG S: -3.62
• 极化表面积: 80.36 Å^2
• 可自由旋转的化学键: 4