3-{1-[(2-chlorophenyl)methyl]-1H-pyrazol-5-yl}-1-(5-oxo-1-propylpyrrolidin-3-yl)urea

• ChemBase编号: 745432
• 分子式: C18H22ClN5O2
• 平均质量: 375.85258
• 单一同位素质量: 375.14620265
• SMILES: c1(n(ncc1)Cc1c(Cl)cccc1)NC(=O)NC1CC(=O)N(C1)CCC
• Canonical SMILES: CCCN1CC(CC1=O)NC(=O)Nc1ccnn1Cc1ccccc1Cl
• InChI: InChI=1S/C18H22ClN5O2/c1-2-9-23-12-14(10-17(23)25)21-18(26)22-16-7-8-20-24(16)11-13-5-3-4-6-15(13)19/h3-8,14H,2,9-12H2,1H3,(H2,21,22,26)
• InChIKey: DPJSDRJQJFNSSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(2-chlorophenyl)methyl]-1H-pyrazol-5-yl}-1-(5-oxo-1-propylpyrrolidin-3-yl)urea
• IUPAC传统名: 3-{2-[(2-chlorophenyl)methyl]pyrazol-3-yl}-1-(5-oxo-1-propylpyrrolidin-3-yl)urea
• 别名: N-[1-(2-chlorobenzyl)-1H-pyrazol-5-yl]-N'-(5-oxo-1-propylpyrrolidin-3-yl)urea

理论计算性质

JChem

• Acid pKa: 13.283816
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.069673
• LogD (pH = 7.4): 2.0697324
• Log P: 2.0697336
• 摩尔折射率: 111.4419 cm^3
• 极化性: 37.956673 Å^3
• 极化表面积: 79.26 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: 2.23
• LOG S: -3.85
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 6