3-ethyl-1-[(1-{[3-(1H-pyrazol-1-yl)phenyl]methyl}pyrrolidin-3-yl)methyl]urea

• ChemBase编号: 532239
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: n1(nccc1)c1cc(CN2CC(CNC(=O)NCC)CC2)ccc1
• Canonical SMILES: CCNC(=O)NCC1CCN(C1)Cc1cccc(c1)n1cccn1
• InChI: InChI=1S/C18H25N5O/c1-2-19-18(24)20-12-16-7-10-22(14-16)13-15-5-3-6-17(11-15)23-9-4-8-21-23/h3-6,8-9,11,16H,2,7,10,12-14H2,1H3,(H2,19,20,24)
• InChIKey: CWLHBWSWYXTVHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-1-[(1-{[3-(1H-pyrazol-1-yl)phenyl]methyl}pyrrolidin-3-yl)methyl]urea
• IUPAC传统名: 3-ethyl-1-[(1-{[3-(pyrazol-1-yl)phenyl]methyl}pyrrolidin-3-yl)methyl]urea
• 别名: N-ethyl-N'-({1-[3-(1H-pyrazol-1-yl)benzyl]pyrrolidin-3-yl}methyl)urea

理论计算性质

JChem

• Acid pKa: 15.308779
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.8432217
• LogD (pH = 7.4): -0.2297671
• Log P: 1.3350128
• 摩尔折射率: 96.2282 cm^3
• 极化性: 37.119736 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: 1.28
• LOG S: -2.68
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 6