5-amino-4-chloro-N-[2-(4,5-dimethyl-1H-imidazol-1-yl)ethyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 848148
• 分子式: C11H15ClN6O
• 平均质量: 282.7294
• 单一同位素质量: 282.09958681
• SMILES: c1(c(c([nH]n1)N)Cl)C(=O)NCCn1c(c(nc1)C)C
• Canonical SMILES: O=C(c1n[nH]c(c1Cl)N)NCCn1cnc(c1C)C
• InChI: InChI=1S/C11H15ClN6O/c1-6-7(2)18(5-15-6)4-3-14-11(19)9-8(12)10(13)17-16-9/h5H,3-4H2,1-2H3,(H,14,19)(H3,13,16,17)
• InChIKey: SMSCLKYUPOHOSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-amino-4-chloro-N-[2-(4,5-dimethyl-1H-imidazol-1-yl)ethyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-amino-4-chloro-N-[2-(4,5-dimethylimidazol-1-yl)ethyl]-1H-pyrazole-3-carboxamide
• 别名: 5-amino-4-chloro-N-[2-(4,5-dimethyl-1H-imidazol-1-yl)ethyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.416747
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.1227713
• LogD (pH = 7.4): -0.32816783
• Log P: -0.16013537
• 摩尔折射率: 73.7887 cm^3
• 极化性: 26.769413 Å^3
• 极化表面积: 101.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: -0.17
• LOG S: -2.43
• 极化表面积: 101.62 Å^2
• 可自由旋转的化学键: 4