1-[1-(4-methoxyphenyl)-3-methyl-1H-pyrazol-5-yl]-3-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}urea

• ChemBase编号: 501668
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: c1(n(nc(c1)C)c1ccc(cc1)OC)NC(=O)NCC1(CC1)Cn1nccc1
• Canonical SMILES: COc1ccc(cc1)n1nc(cc1NC(=O)NCC1(CC1)Cn1cccn1)C
• InChI: InChI=1S/C20H24N6O2/c1-15-12-18(26(24-15)16-4-6-17(28-2)7-5-16)23-19(27)21-13-20(8-9-20)14-25-11-3-10-22-25/h3-7,10-12H,8-9,13-14H2,1-2H3,(H2,21,23,27)
• InChIKey: ADDZGCKUZJQWMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(4-methoxyphenyl)-3-methyl-1H-pyrazol-5-yl]-3-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}urea
• IUPAC传统名: 1-[2-(4-methoxyphenyl)-5-methylpyrazol-3-yl]-3-{[1-(pyrazol-1-ylmethyl)cyclopropyl]methyl}urea
• 别名: N-[1-(4-methoxyphenyl)-3-methyl-1H-pyrazol-5-yl]-N'-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}urea

理论计算性质

JChem

• Acid pKa: 13.012681
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0470204
• LogD (pH = 7.4): 2.0473795
• Log P: 2.047385
• 摩尔折射率: 117.979 cm^3
• 极化性: 40.742764 Å^3
• 极化表面积: 86.0 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: 2
• Log P: 2.67
• LOG S: -4.25
• 极化表面积: 86.0 Å^2
• 可自由旋转的化学键: 7