N-[(3-chlorophenyl)methyl]-1-methyl-1H-pyrazolo[1,5-a]imidazole-7-carboxamide

• ChemBase编号: 844609
• 分子式: C14H13ClN4O
• 平均质量: 288.73222
• 单一同位素质量: 288.07778874
• SMILES: c1(c2n(nc1)ccn2C)C(=O)NCc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)CNC(=O)c1cnn2c1n(C)cc2
• InChI: InChI=1S/C14H13ClN4O/c1-18-5-6-19-14(18)12(9-17-19)13(20)16-8-10-3-2-4-11(15)7-10/h2-7,9H,8H2,1H3,(H,16,20)
• InChIKey: AKOLCNXLVNVPES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-chlorophenyl)methyl]-1-methyl-1H-pyrazolo[1,5-a]imidazole-7-carboxamide
• IUPAC传统名: N-[(3-chlorophenyl)methyl]-1-methylpyrazolo[1,5-a]imidazole-7-carboxamide
• 别名: N-(3-chlorobenzyl)-1-methyl-1H-imidazo[1,2-b]pyrazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.209369
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4881756
• LogD (pH = 7.4): 2.4881754
• Log P: 2.4881759
• 摩尔折射率: 88.0438 cm^3
• 极化性: 28.913956 Å^3
• 极化表面积: 51.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.55
• LOG S: -3.48
• 极化表面积: 51.33 Å^2
• 可自由旋转的化学键: 3