1-[(1-hydroxycyclohexyl)methyl]-3-[4-(2-methoxyphenyl)-1,3-dimethyl-1H-pyrazol-5-yl]urea

• ChemBase编号: 438807
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: c1(c(c(nn1C)C)c1c(OC)cccc1)NC(=O)NCC1(O)CCCCC1
• Canonical SMILES: COc1ccccc1c1c(C)nn(c1NC(=O)NCC1(O)CCCCC1)C
• InChI: InChI=1S/C20H28N4O3/c1-14-17(15-9-5-6-10-16(15)27-3)18(24(2)23-14)22-19(25)21-13-20(26)11-7-4-8-12-20/h5-6,9-10,26H,4,7-8,11-13H2,1-3H3,(H2,21,22,25)
• InChIKey: NFRZBGGEWQTPCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-hydroxycyclohexyl)methyl]-3-[4-(2-methoxyphenyl)-1,3-dimethyl-1H-pyrazol-5-yl]urea
• IUPAC传统名: 1-[(1-hydroxycyclohexyl)methyl]-3-[4-(2-methoxyphenyl)-2,5-dimethylpyrazol-3-yl]urea
• 别名: N-[(1-hydroxycyclohexyl)methyl]-N'-[4-(2-methoxyphenyl)-1,3-dimethyl-1H-pyrazol-5-yl]urea

理论计算性质

JChem

• Acid pKa: 12.986833
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.2718205
• LogD (pH = 7.4): 2.2720947
• Log P: 2.2720993
• 摩尔折射率: 116.0381 cm^3
• 极化性: 41.086758 Å^3
• 极化表面积: 88.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.88
• LOG S: -4.38
• 极化表面积: 88.41 Å^2
• 可自由旋转的化学键: 5