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

• ChemBase编号: 717225
• 分子式: C15H17ClN6O2S
• 平均质量: 380.85248
• 单一同位素质量: 380.08222249
• SMILES: s1c(nnc1CNC(=O)Nc1cc(C(=O)N2CCCC2)ccc1Cl)N
• Canonical SMILES: O=C(Nc1cc(ccc1Cl)C(=O)N1CCCC1)NCc1nnc(s1)N
• InChI: InChI=1S/C15H17ClN6O2S/c16-10-4-3-9(13(23)22-5-1-2-6-22)7-11(10)19-15(24)18-8-12-20-21-14(17)25-12/h3-4,7H,1-2,5-6,8H2,(H2,17,21)(H2,18,19,24)
• InChIKey: ZMQIEEATIZCRJE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.996834
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.83692825
• LogD (pH = 7.4): 0.8369205
• Log P: 0.836931
• 摩尔折射率: 99.1565 cm^3
• 极化性: 35.520367 Å^3
• 极化表面积: 113.24 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: 3
• Log P: 0.55
• LOG S: -2.45
• 极化表面积: 113.24 Å^2
• 可自由旋转的化学键: 4