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

• ChemBase编号: 383236
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: c1(n(ncc1)CC1CC1)NC(=O)NCc1cn(nc1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CNC(=O)Nc1ccnn1CC1CC1
• InChI: InChI=1S/C19H22N6O2/c1-27-17-4-2-3-16(9-17)24-13-15(11-22-24)10-20-19(26)23-18-7-8-21-25(18)12-14-5-6-14/h2-4,7-9,11,13-14H,5-6,10,12H2,1H3,(H2,20,23,26)
• InChIKey: APKJAJGEYVISLQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.317355
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0513375
• LogD (pH = 7.4): 2.0514336
• Log P: 2.0514355
• 摩尔折射率: 114.0306 cm^3
• 极化性: 38.904434 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: 1.92
• LOG S: -3.51
• 极化表面积: 86.0 Å^2
• 可自由旋转的化学键: 7