1-{5-[3-cyclopropyl-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]-2-methylphenyl}imidazolidin-2-one

• ChemBase编号: 471503
• 分子式: C20H20N6O
• 平均质量: 360.4124
• 单一同位素质量: 360.16985929
• SMILES: n1(c(nc(n1)C1CC1)c1cc(N2C(=O)NCC2)c(cc1)C)c1ncccc1
• Canonical SMILES: O=C1NCCN1c1cc(ccc1C)c1nc(nn1c1ccccn1)C1CC1
• InChI: InChI=1S/C20H20N6O/c1-13-5-6-15(12-16(13)25-11-10-22-20(25)27)19-23-18(14-7-8-14)24-26(19)17-4-2-3-9-21-17/h2-6,9,12,14H,7-8,10-11H2,1H3,(H,22,27)
• InChIKey: GUTSKEIBPKBBMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[3-cyclopropyl-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]-2-methylphenyl}imidazolidin-2-one
• IUPAC传统名: 1-{5-[5-cyclopropyl-2-(pyridin-2-yl)-1,2,4-triazol-3-yl]-2-methylphenyl}imidazolidin-2-one
• 别名: 1-[5-(3-cyclopropyl-1-pyridin-2-yl-1H-1,2,4-triazol-5-yl)-2-methylphenyl]imidazolidin-2-one

理论计算性质

JChem

• Acid pKa: 15.58466
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.457982
• LogD (pH = 7.4): 3.458048
• Log P: 3.458049
• 摩尔折射率: 113.5001 cm^3
• 极化性: 38.829853 Å^3
• 极化表面积: 75.94 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: 2.35
• LOG S: -3.84
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4