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

• ChemBase编号: 708698
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: c1(n(nc(c1)C)C)NC(=O)NCCN1CC(c2c(C)cccc2)CC1
• Canonical SMILES: O=C(Nc1cc(nn1C)C)NCCN1CCC(C1)c1ccccc1C
• InChI: InChI=1S/C19H27N5O/c1-14-6-4-5-7-17(14)16-8-10-24(13-16)11-9-20-19(25)21-18-12-15(2)22-23(18)3/h4-7,12,16H,8-11,13H2,1-3H3,(H2,20,21,25)
• InChIKey: XXOFLLGGDFWEEF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 2
• Log P: 2.85
• LOG S: -4.12
• 极化表面积: 62.19 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.349435
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.75753975
• LogD (pH = 7.4): 0.97735375
• Log P: 2.186248
• 摩尔折射率: 112.4105 cm^3
• 极化性: 37.96138 Å^3
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 5