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

• ChemBase编号: 483939
• 分子式: C17H23N5OS
• 平均质量: 345.46242
• 单一同位素质量: 345.16233138
• SMILES: c1(n(ncc1)CC1CC=CCC1)NC(=O)NCCc1nc(cs1)C
• Canonical SMILES: O=C(Nc1ccnn1CC1CCC=CC1)NCCc1scc(n1)C
• InChI: InChI=1S/C17H23N5OS/c1-13-12-24-16(20-13)8-9-18-17(23)21-15-7-10-19-22(15)11-14-5-3-2-4-6-14/h2-3,7,10,12,14H,4-6,8-9,11H2,1H3,(H2,18,21,23)
• InChIKey: ZSFMZQZTFNNBKP-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-(4-methyl-1,3-thiazol-2-yl)ethyl]urea
• IUPAC传统名: 3-[2-(cyclohex-3-en-1-ylmethyl)pyrazol-3-yl]-1-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]urea
• 别名: N-[1-(cyclohex-3-en-1-ylmethyl)-1H-pyrazol-5-yl]-N'-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 13.336657
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1950579
• LogD (pH = 7.4): 2.1954098
• Log P: 2.1954145
• 摩尔折射率: 107.9516 cm^3
• 极化性: 35.987255 Å^3
• 极化表面积: 71.84 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: 3
• 质子供体: 2
• Log P: 3.59
• LOG S: -4.79
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 6