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

• ChemBase编号: 453914
• 分子式: C17H26N6O
• 平均质量: 330.42794
• 单一同位素质量: 330.21680948
• SMILES: c1(cc(nn1C)C1CC1)NC(=O)NCCn1nc(c(c1C)CC)C
• Canonical SMILES: CCc1c(C)nn(c1C)CCNC(=O)Nc1cc(nn1C)C1CC1
• InChI: InChI=1S/C17H26N6O/c1-5-14-11(2)20-23(12(14)3)9-8-18-17(24)19-16-10-15(13-6-7-13)21-22(16)4/h10,13H,5-9H2,1-4H3,(H2,18,19,24)
• InChIKey: CKCLVZMMHQIKMG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.336025
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0450554
• LogD (pH = 7.4): 2.0478702
• Log P: 2.0479066
• 摩尔折射率: 117.0176 cm^3
• 极化性: 35.022533 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: 2.95
• LOG S: -4.13
• 极化表面积: 76.77 Å^2
• 可自由旋转的化学键: 6