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

• ChemBase编号: 454607
• 分子式: C14H17N5O
• 平均质量: 271.31768
• 单一同位素质量: 271.14331019
• SMILES: C(=O)(N(C1CC1)Cc1cn(nc1)C)Nc1cnccc1
• Canonical SMILES: Cn1ncc(c1)CN(C(=O)Nc1cccnc1)C1CC1
• InChI: InChI=1S/C14H17N5O/c1-18-9-11(7-16-18)10-19(13-4-5-13)14(20)17-12-3-2-6-15-8-12/h2-3,6-9,13H,4-5,10H2,1H3,(H,17,20)
• InChIKey: DIAKJZISXQUNEO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.008099
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6993355
• LogD (pH = 7.4): 0.724643
• Log P: 0.72498804
• 摩尔折射率: 87.9614 cm^3
• 极化性: 28.414968 Å^3
• 极化表面积: 63.05 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: 3
• 质子供体: 1
• Log P: 0.08
• LOG S: -2.56
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4