3-(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)-1-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}urea

• ChemBase编号: 542175
• 分子式: C17H31N5O2
• 平均质量: 337.46034
• 单一同位素质量: 337.24777526
• SMILES: c1(c(n(nc1C)CCC)C)NC(=O)NCC1CN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(C1)CNC(=O)Nc1c(C)nn(c1C)CCC
• InChI: InChI=1S/C17H31N5O2/c1-5-7-22-14(3)16(13(2)20-22)19-17(23)18-11-15-6-8-21(12-15)9-10-24-4/h15H,5-12H2,1-4H3,(H2,18,19,23)
• InChIKey: NCFCVXORBUMPNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)-1-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}urea
• IUPAC传统名: 3-(3,5-dimethyl-1-propylpyrazol-4-yl)-1-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}urea
• 别名: N-(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)-N'-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}urea

理论计算性质

JChem

• Acid pKa: 11.411391
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.377697
• LogD (pH = 7.4): -0.7443279
• Log P: 0.776628
• 摩尔折射率: 109.0244 cm^3
• 极化性: 36.51656 Å^3
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.66
• LOG S: -3.08
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 8