3-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-1-{4-[2-(pyrrolidin-1-yl)ethyl]phenyl}urea

• ChemBase编号: 431086
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: n1(nc(cc1C)C)CC(NC(=O)Nc1ccc(CCN2CCCC2)cc1)C
• Canonical SMILES: CC(Cn1nc(cc1C)C)NC(=O)Nc1ccc(cc1)CCN1CCCC1
• InChI: InChI=1S/C21H31N5O/c1-16-14-18(3)26(24-16)15-17(2)22-21(27)23-20-8-6-19(7-9-20)10-13-25-11-4-5-12-25/h6-9,14,17H,4-5,10-13,15H2,1-3H3,(H2,22,23,27)
• InChIKey: JIWKIFAYVRXEOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-1-{4-[2-(pyrrolidin-1-yl)ethyl]phenyl}urea
• IUPAC传统名: 3-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-1-{4-[2-(pyrrolidin-1-yl)ethyl]phenyl}urea
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-methylethyl]-N'-[4-(2-pyrrolidin-1-ylethyl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.837622
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.68713254
• LogD (pH = 7.4): 0.5582617
• Log P: 2.7140296
• 摩尔折射率: 122.4855 cm^3
• 极化性: 41.7205 Å^3
• 极化表面积: 62.19 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: 3.13
• LOG S: -4.57
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 7