N-{1-[(2-chlorophenyl)methyl]-1H-pyrazol-5-yl}-2-(2-hydroxyethyl)-3-oxopiperazine-1-carboxamide

• ChemBase编号: 499678
• 分子式: C17H20ClN5O3
• 平均质量: 377.8254
• 单一同位素质量: 377.12546721
• SMILES: C(=O)(Nc1n(ncc1)Cc1c(Cl)cccc1)N1C(C(=O)NCC1)CCO
• Canonical SMILES: OCCC1C(=O)NCCN1C(=O)Nc1ccnn1Cc1ccccc1Cl
• InChI: InChI=1S/C17H20ClN5O3/c18-13-4-2-1-3-12(13)11-23-15(5-7-20-23)21-17(26)22-9-8-19-16(25)14(22)6-10-24/h1-5,7,14,24H,6,8-11H2,(H,19,25)(H,21,26)
• InChIKey: ZWGOMGLGLZKCOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(2-chlorophenyl)methyl]-1H-pyrazol-5-yl}-2-(2-hydroxyethyl)-3-oxopiperazine-1-carboxamide
• IUPAC传统名: N-{2-[(2-chlorophenyl)methyl]pyrazol-3-yl}-2-(2-hydroxyethyl)-3-oxopiperazine-1-carboxamide
• 别名: N-[1-(2-chlorobenzyl)-1H-pyrazol-5-yl]-2-(2-hydroxyethyl)-3-oxopiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.900949
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.4753773
• LogD (pH = 7.4): 0.47543547
• Log P: 0.47543746
• 摩尔折射率: 108.7027 cm^3
• 极化性: 36.78888 Å^3
• 极化表面积: 99.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.77
• LOG S: -2.61
• 极化表面积: 99.49 Å^2
• 可自由旋转的化学键: 5