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

• ChemBase编号: 362169
• 分子式: C17H26N6O
• 平均质量: 330.42794
• 单一同位素质量: 330.21680948
• SMILES: c1(NC(=O)N(CCn2nccc2)CC)n(ncc1C)C1CCCC1
• Canonical SMILES: CCN(C(=O)Nc1c(C)cnn1C1CCCC1)CCn1cccn1
• InChI: InChI=1S/C17H26N6O/c1-3-21(11-12-22-10-6-9-18-22)17(24)20-16-14(2)13-19-23(16)15-7-4-5-8-15/h6,9-10,13,15H,3-5,7-8,11-12H2,1-2H3,(H,20,24)
• InChIKey: ZWYIFSUGYGIGRM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.761834
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2962413
• LogD (pH = 7.4): 2.2964234
• Log P: 2.296426
• 摩尔折射率: 116.7432 cm^3
• 极化性: 35.258274 Å^3
• 极化表面积: 67.98 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: 1
• Log P: 2.35
• LOG S: -3.62
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 6