N-{1-[(2-chlorophenyl)methyl]-1H-pyrazol-5-yl}-4-(2-methoxyethyl)piperazine-1-carboxamide

• ChemBase编号: 788901
• 分子式: C18H24ClN5O2
• 平均质量: 377.86846
• 单一同位素质量: 377.16185271
• SMILES: c1(NC(=O)N2CCN(CC2)CCOC)n(ncc1)Cc1c(Cl)cccc1
• Canonical SMILES: COCCN1CCN(CC1)C(=O)Nc1ccnn1Cc1ccccc1Cl
• InChI: InChI=1S/C18H24ClN5O2/c1-26-13-12-22-8-10-23(11-9-22)18(25)21-17-6-7-20-24(17)14-15-4-2-3-5-16(15)19/h2-7H,8-14H2,1H3,(H,21,25)
• InChIKey: IJGSQEPMJMDEEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(2-chlorophenyl)methyl]-1H-pyrazol-5-yl}-4-(2-methoxyethyl)piperazine-1-carboxamide
• IUPAC传统名: N-{2-[(2-chlorophenyl)methyl]pyrazol-3-yl}-4-(2-methoxyethyl)piperazine-1-carboxamide
• 别名: N-[1-(2-chlorobenzyl)-1H-pyrazol-5-yl]-4-(2-methoxyethyl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.198072
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5524477
• LogD (pH = 7.4): 1.8501377
• Log P: 1.9705757
• 摩尔折射率: 114.0588 cm^3
• 极化性: 38.946945 Å^3
• 极化表面积: 62.63 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: 4
• 质子供体: 1
• Log P: 1.37
• LOG S: -3.12
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 6