3-[1-(cyclohex-3-en-1-ylmethyl)-1H-pyrazol-5-yl]-1-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]urea

• ChemBase编号: 563162
• 分子式: C15H20N6OS
• 平均质量: 332.4239
• 单一同位素质量: 332.14193029
• SMILES: c1(n(ncc1)CC1CC=CCC1)NC(=O)NCc1c(nns1)C
• Canonical SMILES: O=C(Nc1ccnn1CC1CCC=CC1)NCc1snnc1C
• InChI: InChI=1S/C15H20N6OS/c1-11-13(23-20-19-11)9-16-15(22)18-14-7-8-17-21(14)10-12-5-3-2-4-6-12/h2-3,7-8,12H,4-6,9-10H2,1H3,(H2,16,18,22)
• InChIKey: JHJMZLADWGCHIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(cyclohex-3-en-1-ylmethyl)-1H-pyrazol-5-yl]-1-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]urea
• IUPAC传统名: 3-[2-(cyclohex-3-en-1-ylmethyl)pyrazol-3-yl]-1-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]urea
• 别名: N-[1-(cyclohex-3-en-1-ylmethyl)-1H-pyrazol-5-yl]-N'-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 13.314001
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9475523
• LogD (pH = 7.4): 1.9476184
• Log P: 1.9476197
• 摩尔折射率: 102.7989 cm^3
• 极化性: 33.336456 Å^3
• 极化表面积: 84.73 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: 2
• Log P: 2.74
• LOG S: -3.96
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 5