1-[2-chloro-5-(pyrrolidine-1-carbonyl)phenyl]-3-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]urea

• ChemBase编号: 713098
• 分子式: C17H21ClN6O2
• 平均质量: 376.84064
• 单一同位素质量: 376.14145162
• SMILES: C(=O)(N1CCCC1)c1cc(NC(=O)NC(Cn2ncnc2)C)c(cc1)Cl
• Canonical SMILES: CC(Cn1ncnc1)NC(=O)Nc1cc(ccc1Cl)C(=O)N1CCCC1
• InChI: InChI=1S/C17H21ClN6O2/c1-12(9-24-11-19-10-20-24)21-17(26)22-15-8-13(4-5-14(15)18)16(25)23-6-2-3-7-23/h4-5,8,10-12H,2-3,6-7,9H2,1H3,(H2,21,22,26)
• InChIKey: FHZKLGMFKDPCCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-chloro-5-(pyrrolidine-1-carbonyl)phenyl]-3-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]urea
• IUPAC传统名: 1-[2-chloro-5-(pyrrolidine-1-carbonyl)phenyl]-3-[1-(1,2,4-triazol-1-yl)propan-2-yl]urea
• 别名: N-[2-chloro-5-(pyrrolidin-1-ylcarbonyl)phenyl]-N'-[1-methyl-2-(1H-1,2,4-triazol-1-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 12.010863
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3683194
• LogD (pH = 7.4): 1.3685445
• Log P: 1.3685576
• 摩尔折射率: 112.2973 cm^3
• 极化性: 36.993237 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: 0.37
• LOG S: -2.26
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 5