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

• ChemBase编号: 620981
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c1(cc(nn1C)C1CC1)NC(=O)NCCc1cn(nc1)c1ccccc1
• Canonical SMILES: O=C(Nc1cc(nn1C)C1CC1)NCCc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C19H22N6O/c1-24-18(11-17(23-24)15-7-8-15)22-19(26)20-10-9-14-12-21-25(13-14)16-5-3-2-4-6-16/h2-6,11-13,15H,7-10H2,1H3,(H2,20,22,26)
• InChIKey: YKVMZMHQRQSAEB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.3411665
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6279993
• LogD (pH = 7.4): 2.628352
• Log P: 2.628357
• 摩尔折射率: 112.3711 cm^3
• 极化性: 38.139927 Å^3
• 极化表面积: 76.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.87
• LOG S: -4.21
• 极化表面积: 76.77 Å^2
• 可自由旋转的化学键: 6