1-[5-chloro-2-(1H-1,2,4-triazol-1-yl)phenyl]-3-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]urea

• ChemBase编号: 669466
• 分子式: C17H19ClN6O2
• 平均质量: 374.82476
• 单一同位素质量: 374.12580156
• SMILES: N1(C(=O)CC(C1)CNC(=O)Nc1c(n2ncnc2)ccc(c1)Cl)C1CC1
• Canonical SMILES: O=C(Nc1cc(Cl)ccc1n1cncn1)NCC1CC(=O)N(C1)C1CC1
• InChI: InChI=1S/C17H19ClN6O2/c18-12-1-4-15(24-10-19-9-21-24)14(6-12)22-17(26)20-7-11-5-16(25)23(8-11)13-2-3-13/h1,4,6,9-11,13H,2-3,5,7-8H2,(H2,20,22,26)
• InChIKey: JRSCOLJWRPQRRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-chloro-2-(1H-1,2,4-triazol-1-yl)phenyl]-3-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]urea
• IUPAC传统名: 1-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]urea
• 别名: N-[5-chloro-2-(1H-1,2,4-triazol-1-yl)phenyl]-N'-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 12.266386
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.70239455
• LogD (pH = 7.4): 0.70248276
• Log P: 0.70248955
• 摩尔折射率: 99.241 cm^3
• 极化性: 37.110374 Å^3
• 极化表面积: 92.15 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: 2
• Log P: 1.05
• LOG S: -2.83
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 5