3-{5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl}-1-[2-(3-methyl-1H-pyrazol-1-yl)ethyl]urea

• ChemBase编号: 452451
• 分子式: C16H17ClN6OS
• 平均质量: 376.86378
• 单一同位素质量: 376.08730787
• SMILES: c1(sc(nn1)Cc1ccc(Cl)cc1)NC(=O)NCCn1nc(cc1)C
• Canonical SMILES: O=C(Nc1nnc(s1)Cc1ccc(cc1)Cl)NCCn1ccc(n1)C
• InChI: InChI=1S/C16H17ClN6OS/c1-11-6-8-23(22-11)9-7-18-15(24)19-16-21-20-14(25-16)10-12-2-4-13(17)5-3-12/h2-6,8H,7,9-10H2,1H3,(H2,18,19,21,24)
• InChIKey: UYNAOMFMHMTYEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl}-1-[2-(3-methyl-1H-pyrazol-1-yl)ethyl]urea
• IUPAC传统名: 3-{5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl}-1-[2-(3-methylpyrazol-1-yl)ethyl]urea
• 别名: N-[5-(4-chlorobenzyl)-1,3,4-thiadiazol-2-yl]-N'-[2-(3-methyl-1H-pyrazol-1-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 10.327368
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4817204
• LogD (pH = 7.4): 2.4822824
• Log P: 2.482783
• 摩尔折射率: 110.8502 cm^3
• 极化性: 36.584892 Å^3
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.28
• LOG S: -4.75
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 6