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

• ChemBase编号: 716308
• 分子式: C18H20N6OS
• 平均质量: 368.456
• 单一同位素质量: 368.14193029
• SMILES: c1(sc(nn1)Cc1c(C)cccc1)NC(=O)NCc1n[nH]c2c1CCC2
• Canonical SMILES: O=C(Nc1nnc(s1)Cc1ccccc1C)NCc1n[nH]c2c1CCC2
• InChI: InChI=1S/C18H20N6OS/c1-11-5-2-3-6-12(11)9-16-23-24-18(26-16)20-17(25)19-10-15-13-7-4-8-14(13)21-22-15/h2-3,5-6H,4,7-10H2,1H3,(H,21,22)(H2,19,20,24,25)
• InChIKey: FQVGODIJGGYNAU-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)methyl]-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)methyl]-1,3,4-thiadiazol-2-yl}urea
• 别名: N-[5-(2-methylbenzyl)-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: 10.3177595
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.9129977
• LogD (pH = 7.4): 2.9126172
• Log P: 2.913117
• 摩尔折射率: 104.1932 cm^3
• 极化性: 37.46704 Å^3
• 极化表面积: 95.59 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: 4
• 质子供体: 3
• Log P: 3.09
• LOG S: -4.51
• 极化表面积: 95.59 Å^2
• 可自由旋转的化学键: 5