1-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-3-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]urea

• ChemBase编号: 703676
• 分子式: C17H18N6OS
• 平均质量: 354.42942
• 单一同位素质量: 354.12628023
• SMILES: s1c(nnc1NC(=O)NCc1n[nH]c2c1CCC2)c1c(C)cccc1
• Canonical SMILES: O=C(Nc1nnc(s1)c1ccccc1C)NCc1n[nH]c2c1CCC2
• InChI: InChI=1S/C17H18N6OS/c1-10-5-2-3-6-11(10)15-22-23-17(25-15)19-16(24)18-9-14-12-7-4-8-13(12)20-21-14/h2-3,5-6H,4,7-9H2,1H3,(H,20,21)(H2,18,19,23,24)
• InChIKey: QTBNZHKOHCTZIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-3-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]urea
• IUPAC传统名: 1-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-3-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]urea
• 别名: N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-N'-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 10.3094225
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.9803636
• LogD (pH = 7.4): 2.9799733
• Log P: 2.9804826
• 摩尔折射率: 110.1322 cm^3
• 极化性: 36.37704 Å^3
• 极化表面积: 95.59 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: 2.87
• LOG S: -4.23
• 极化表面积: 95.59 Å^2
• 可自由旋转的化学键: 4