1-[cyclopropyl(4-methylpyridin-2-yl)methyl]-3-[1-methyl-3-(pyridin-3-yl)-1H-pyrazol-5-yl]urea

• ChemBase编号: 365945
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: c1(cc(nn1C)c1cnccc1)NC(=O)NC(C1CC1)c1nccc(c1)C
• Canonical SMILES: O=C(Nc1cc(nn1C)c1cccnc1)NC(c1nccc(c1)C)C1CC1
• InChI: InChI=1S/C20H22N6O/c1-13-7-9-22-17(10-13)19(14-5-6-14)24-20(27)23-18-11-16(25-26(18)2)15-4-3-8-21-12-15/h3-4,7-12,14,19H,5-6H2,1-2H3,(H2,23,24,27)
• InChIKey: OPJKVBBIRVOETR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[cyclopropyl(4-methylpyridin-2-yl)methyl]-3-[1-methyl-3-(pyridin-3-yl)-1H-pyrazol-5-yl]urea
• IUPAC传统名: 1-[cyclopropyl(4-methylpyridin-2-yl)methyl]-3-[2-methyl-5-(pyridin-3-yl)pyrazol-3-yl]urea
• 别名: N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-N'-(1-methyl-3-pyridin-3-yl-1H-pyrazol-5-yl)urea

理论计算性质

JChem

• Acid pKa: 13.230424
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4339106
• LogD (pH = 7.4): 2.526585
• Log P: 2.5278685
• 摩尔折射率: 113.9204 cm^3
• 极化性: 40.220818 Å^3
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.8
• LOG S: -2.08
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 5