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

• ChemBase编号: 355518
• 分子式: C13H23N5O
• 平均质量: 265.35462
• 单一同位素质量: 265.19026038
• SMILES: c1(c(nn(c1)C)C)NC(=O)NCCC1N(CCC1)C
• Canonical SMILES: O=C(Nc1cn(nc1C)C)NCCC1CCCN1C
• InChI: InChI=1S/C13H23N5O/c1-10-12(9-18(3)16-10)15-13(19)14-7-6-11-5-4-8-17(11)2/h9,11H,4-8H2,1-3H3,(H2,14,15,19)
• InChIKey: NVCXRCGHFQXPKV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.315699
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.1229117
• LogD (pH = 7.4): -1.6977808
• Log P: 0.20448574
• 摩尔折射率: 88.085 cm^3
• 极化性: 28.533844 Å^3
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.75
• LOG S: -1.78
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 4