3-(1-cyclopentyl-4-methyl-1H-pyrazol-5-yl)-1-methyl-1-[(3-phenyl-1H-pyrazol-4-yl)methyl]urea

• ChemBase编号: 699577
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: c1(NC(=O)N(Cc2c(n[nH]c2)c2ccccc2)C)n(ncc1C)C1CCCC1
• Canonical SMILES: O=C(N(Cc1c[nH]nc1c1ccccc1)C)Nc1c(C)cnn1C1CCCC1
• InChI: InChI=1S/C21H26N6O/c1-15-12-23-27(18-10-6-7-11-18)20(15)24-21(28)26(2)14-17-13-22-25-19(17)16-8-4-3-5-9-16/h3-5,8-9,12-13,18H,6-7,10-11,14H2,1-2H3,(H,22,25)(H,24,28)
• InChIKey: CULCBHCNNKIEOY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.683826
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.7716045
• LogD (pH = 7.4): 3.7717676
• Log P: 3.77177
• 摩尔折射率: 122.0664 cm^3
• 极化性: 42.50548 Å^3
• 极化表面积: 78.84 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: 3
• 质子供体: 2
• Log P: 3.31
• LOG S: -4.79
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 5