3-[1-(1-cyclopropylethyl)-1H-pyrazol-5-yl]-1-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}urea

• ChemBase编号: 659654
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c1(n(ncc1)C(C1CC1)C)NC(=O)NCc1c(Cn2nccc2)cccc1
• Canonical SMILES: O=C(Nc1ccnn1C(C1CC1)C)NCc1ccccc1Cn1cccn1
• InChI: InChI=1S/C20H24N6O/c1-15(16-7-8-16)26-19(9-11-23-26)24-20(27)21-13-17-5-2-3-6-18(17)14-25-12-4-10-22-25/h2-6,9-12,15-16H,7-8,13-14H2,1H3,(H2,21,24,27)
• InChIKey: IQZHODSBYYXLAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(1-cyclopropylethyl)-1H-pyrazol-5-yl]-1-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}urea
• IUPAC传统名: 3-[2-(1-cyclopropylethyl)pyrazol-3-yl]-1-{[2-(pyrazol-1-ylmethyl)phenyl]methyl}urea
• 别名: N-[1-(1-cyclopropylethyl)-1H-pyrazol-5-yl]-N'-[2-(1H-pyrazol-1-ylmethyl)benzyl]urea

理论计算性质

JChem

• Acid pKa: 13.294612
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6920109
• LogD (pH = 7.4): 2.6921935
• Log P: 2.6921964
• 摩尔折射率: 127.1405 cm^3
• 极化性: 39.307335 Å^3
• 极化表面积: 76.77 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: 3
• 质子供体: 2
• Log P: 2.48
• LOG S: -3.98
• 极化表面积: 76.77 Å^2
• 可自由旋转的化学键: 7