3-[1-(cyclohex-3-en-1-ylmethyl)-1H-pyrazol-5-yl]-1-(2-hydroxyethyl)-1-[(5-methylthiophen-2-yl)methyl]urea

• ChemBase编号: 505234
• 分子式: C19H26N4O2S
• 平均质量: 374.50034
• 单一同位素质量: 374.17764709
• SMILES: c1(NC(=O)N(Cc2sc(cc2)C)CCO)n(ncc1)CC1CC=CCC1
• Canonical SMILES: OCCN(C(=O)Nc1ccnn1CC1CCC=CC1)Cc1ccc(s1)C
• InChI: InChI=1S/C19H26N4O2S/c1-15-7-8-17(26-15)14-22(11-12-24)19(25)21-18-9-10-20-23(18)13-16-5-3-2-4-6-16/h2-3,7-10,16,24H,4-6,11-14H2,1H3,(H,21,25)
• InChIKey: JWXSMAYTAMQTFF-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-hydroxyethyl)-1-[(5-methylthiophen-2-yl)methyl]urea
• IUPAC传统名: 3-[2-(cyclohex-3-en-1-ylmethyl)pyrazol-3-yl]-1-(2-hydroxyethyl)-1-[(5-methylthiophen-2-yl)methyl]urea
• 别名: N'-[1-(cyclohex-3-en-1-ylmethyl)-1H-pyrazol-5-yl]-N-(2-hydroxyethyl)-N-[(5-methyl-2-thienyl)methyl]urea

理论计算性质

JChem

• Acid pKa: 13.206136
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1873226
• LogD (pH = 7.4): 3.1873872
• Log P: 3.1873887
• 摩尔折射率: 117.2605 cm^3
• 极化性: 39.324654 Å^3
• 极化表面积: 70.39 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: 3
• 质子供体: 2
• Log P: 3.21
• LOG S: -4.67
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 7