1-[2-chloro-5-(pyrrolidine-1-carbonyl)phenyl]-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea

• ChemBase编号: 396977
• 分子式: C17H19ClN4O2S
• 平均质量: 378.87636
• 单一同位素质量: 378.09172455
• SMILES: C(=O)(N1CCCC1)c1cc(NC(=O)NCc2nc(sc2)C)c(cc1)Cl
• Canonical SMILES: O=C(Nc1cc(ccc1Cl)C(=O)N1CCCC1)NCc1csc(n1)C
• InChI: InChI=1S/C17H19ClN4O2S/c1-11-20-13(10-25-11)9-19-17(24)21-15-8-12(4-5-14(15)18)16(23)22-6-2-3-7-22/h4-5,8,10H,2-3,6-7,9H2,1H3,(H2,19,21,24)
• InChIKey: MUKXNOSGEXTKRN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.003898
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9957314
• LogD (pH = 7.4): 1.996701
• Log P: 1.9967238
• 摩尔折射率: 99.4515 cm^3
• 极化性: 36.918533 Å^3
• 极化表面积: 74.33 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: 3
• 质子供体: 2
• Log P: 1.45
• LOG S: -3.2
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 4