4-chloro-3-[4-(3,6-dimethylpyrazin-2-yl)piperazine-1-carbonyl]-1H-pyrazol-5-amine

• ChemBase编号: 466917
• 分子式: C14H18ClN7O
• 平均质量: 335.79202
• 单一同位素质量: 335.12613591
• SMILES: c1(c(c([nH]n1)N)Cl)C(=O)N1CCN(c2nc(cnc2C)C)CC1
• Canonical SMILES: Cc1cnc(c(n1)N1CCN(CC1)C(=O)c1n[nH]c(c1Cl)N)C
• InChI: InChI=1S/C14H18ClN7O/c1-8-7-17-9(2)13(18-8)21-3-5-22(6-4-21)14(23)11-10(15)12(16)20-19-11/h7H,3-6H2,1-2H3,(H3,16,19,20)
• InChIKey: WCTFIMLRFADAFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-3-[4-(3,6-dimethylpyrazin-2-yl)piperazine-1-carbonyl]-1H-pyrazol-5-amine
• IUPAC传统名: 4-chloro-5-[4-(3,6-dimethylpyrazin-2-yl)piperazine-1-carbonyl]-2H-pyrazol-3-amine
• 别名: 4-chloro-3-{[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]carbonyl}-1H-pyrazol-5-amine

理论计算性质

JChem

• Acid pKa: 10.289293
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.014805744
• LogD (pH = 7.4): -0.014778468
• Log P: -0.014224907
• 摩尔折射率: 88.735 cm^3
• 极化性: 32.255733 Å^3
• 极化表面积: 104.03 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.49
• LOG S: -2.07
• 极化表面积: 104.03 Å^2
• 可自由旋转的化学键: 2