3-[1-(cyclohex-3-en-1-ylmethyl)-1H-pyrazol-5-yl]-1-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethyl}urea

• ChemBase编号: 389926
• 分子式: C16H23N7OS
• 平均质量: 361.46512
• 单一同位素质量: 361.16847939
• SMILES: n1c([nH]nc1C)SCCNC(=O)Nc1n(ncc1)CC1CC=CCC1
• Canonical SMILES: O=C(Nc1ccnn1CC1CCC=CC1)NCCSc1[nH]nc(n1)C
• InChI: InChI=1S/C16H23N7OS/c1-12-19-16(22-21-12)25-10-9-17-15(24)20-14-7-8-18-23(14)11-13-5-3-2-4-6-13/h2-3,7-8,13H,4-6,9-11H2,1H3,(H2,17,20,24)(H,19,21,22)
• InChIKey: FGSIBPMARKLEDQ-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-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethyl}urea
• IUPAC传统名: 3-[2-(cyclohex-3-en-1-ylmethyl)pyrazol-3-yl]-1-{2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]ethyl}urea
• 别名: N-[1-(cyclohex-3-en-1-ylmethyl)-1H-pyrazol-5-yl]-N'-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)thio]ethyl}urea

理论计算性质

JChem

• Acid pKa: 8.357566
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.3570144
• LogD (pH = 7.4): 2.313598
• Log P: 2.3576808
• 摩尔折射率: 113.523 cm^3
• 极化性: 37.225986 Å^3
• 极化表面积: 100.52 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.58
• LOG S: -4.04
• 极化表面积: 100.52 Å^2
• 可自由旋转的化学键: 7