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

• ChemBase编号: 528116
• 分子式: C20H20ClN5O2
• 平均质量: 397.8581
• 单一同位素质量: 397.13055259
• SMILES: n1(c(=O)n(nc1c1ccccc1)c1ccc(cc1)Cl)CC(=O)N1CC(CC1)N
• Canonical SMILES: NC1CCN(C1)C(=O)Cn1c(nn(c1=O)c1ccc(cc1)Cl)c1ccccc1
• InChI: InChI=1S/C20H20ClN5O2/c21-15-6-8-17(9-7-15)26-20(28)25(13-18(27)24-11-10-16(22)12-24)19(23-26)14-4-2-1-3-5-14/h1-9,16H,10-13,22H2
• InChIKey: RWYKIADNTOVZCP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.16044
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7017229
• LogD (pH = 7.4): 0.3284941
• Log P: 2.273282
• 摩尔折射率: 106.4285 cm^3
• 极化性: 40.85601 Å^3
• 极化表面积: 82.24 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: 1.19
• LOG S: -3.12
• 极化表面积: 86.15 Å^2
• 可自由旋转的化学键: 4