3-[1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-yl]-1-{2-[(3-methylpyridin-4-yl)amino]ethyl}urea

• ChemBase编号: 429282
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: c1(n(ncc1C)C(C1CC1)C)NC(=O)NCCNc1c(cncc1)C
• Canonical SMILES: O=C(Nc1c(C)cnn1C(C1CC1)C)NCCNc1ccncc1C
• InChI: InChI=1S/C18H26N6O/c1-12-10-19-7-6-16(12)20-8-9-21-18(25)23-17-13(2)11-22-24(17)14(3)15-4-5-15/h6-7,10-11,14-15H,4-5,8-9H2,1-3H3,(H,19,20)(H2,21,23,25)
• InChIKey: OUJGBPZLSNPCEN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 3
• LogD (pH = 5.5): 0.91442394
• LogD (pH = 7.4): 0.96685356
• Log P: 1.8990594
• 摩尔折射率: 111.2202 cm^3
• 极化性: 36.764374 Å^3
• 极化表面积: 83.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.872481
• 质子受体: 4

Provided by Chembridge

• 质子供体: 3
• Log P: 2.76
• LOG S: -4.05
• 极化表面积: 83.87 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3