1-cyclopentyl-3-({1-[(1-ethenyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)urea

• ChemBase编号: 825267
• 分子式: C17H27N5O
• 平均质量: 317.42918
• 单一同位素质量: 317.22156051
• SMILES: c1(cn(nc1)C=C)CN1CC(CNC(=O)NC2CCCC2)CC1
• Canonical SMILES: C=Cn1ncc(c1)CN1CCC(C1)CNC(=O)NC1CCCC1
• InChI: InChI=1S/C17H27N5O/c1-2-22-13-15(10-19-22)12-21-8-7-14(11-21)9-18-17(23)20-16-5-3-4-6-16/h2,10,13-14,16H,1,3-9,11-12H2,(H2,18,20,23)
• InChIKey: OUBALMXYEMVJEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-3-({1-[(1-ethenyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)urea
• IUPAC传统名: 1-cyclopentyl-3-({1-[(1-ethenylpyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)urea
• 别名: N-cyclopentyl-N'-({1-[(1-vinyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)urea

理论计算性质

JChem

• Acid pKa: 14.93437
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.4820982
• LogD (pH = 7.4): 0.29183534
• Log P: 1.1796227
• 摩尔折射率: 102.1267 cm^3
• 极化性: 35.160564 Å^3
• 极化表面积: 62.19 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: 1.09
• LOG S: -2.45
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 6