5-amino-4-chloro-N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 618504
• 分子式: C12H15ClN6O
• 平均质量: 294.7401
• 单一同位素质量: 294.09958681
• SMILES: c1(c(c([nH]n1)N)Cl)C(=O)NCCc1nc(cc(n1)C)C
• Canonical SMILES: Cc1cc(C)nc(n1)CCNC(=O)c1n[nH]c(c1Cl)N
• InChI: InChI=1S/C12H15ClN6O/c1-6-5-7(2)17-8(16-6)3-4-15-12(20)10-9(13)11(14)19-18-10/h5H,3-4H2,1-2H3,(H,15,20)(H3,14,18,19)
• InChIKey: MQDZEEULOYSUBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-amino-4-chloro-N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-amino-4-chloro-N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-1H-pyrazole-3-carboxamide
• 别名: 5-amino-4-chloro-N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.421689
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.29632512
• LogD (pH = 7.4): 0.29314107
• Log P: 0.29714632
• 摩尔折射率: 76.777 cm^3
• 极化性: 28.149763 Å^3
• 极化表面积: 109.58 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: 4
• 质子供体: 3
• Log P: -0.01
• LOG S: -2.65
• 极化表面积: 109.58 Å^2
• 可自由旋转的化学键: 4