3-[2-chloro-5-(pyrrolidine-1-carbonyl)phenyl]-1-[2-(pyridin-2-yl)ethyl]urea

• ChemBase编号: 405135
• 分子式: C19H21ClN4O2
• 平均质量: 372.84864
• 单一同位素质量: 372.13530361
• SMILES: C(=O)(N1CCCC1)c1cc(NC(=O)NCCc2ncccc2)c(cc1)Cl
• Canonical SMILES: O=C(Nc1cc(ccc1Cl)C(=O)N1CCCC1)NCCc1ccccn1
• InChI: InChI=1S/C19H21ClN4O2/c20-16-7-6-14(18(25)24-11-3-4-12-24)13-17(16)23-19(26)22-10-8-15-5-1-2-9-21-15/h1-2,5-7,9,13H,3-4,8,10-12H2,(H2,22,23,26)
• InChIKey: DRBCHEXBHGYNGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-chloro-5-(pyrrolidine-1-carbonyl)phenyl]-1-[2-(pyridin-2-yl)ethyl]urea
• IUPAC传统名: 3-[2-chloro-5-(pyrrolidine-1-carbonyl)phenyl]-1-[2-(pyridin-2-yl)ethyl]urea
• 别名: N-[2-chloro-5-(pyrrolidin-1-ylcarbonyl)phenyl]-N'-(2-pyridin-2-ylethyl)urea

理论计算性质

JChem

• Acid pKa: 12.032664
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.190211
• LogD (pH = 7.4): 2.2336123
• Log P: 2.2342067
• 摩尔折射率: 102.3449 cm^3
• 极化性: 38.259148 Å^3
• 极化表面积: 74.33 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: 3
• 质子供体: 2
• Log P: 1.49
• LOG S: -1.89
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 5