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

• ChemBase编号: 481825
• 分子式: C15H19ClN6O
• 平均质量: 334.80396
• 单一同位素质量: 334.13088694
• SMILES: c1(c(c([nH]n1)N)Cl)C(=O)N1CCN(c2cc(nc(c2)C)C)CC1
• Canonical SMILES: Cc1cc(cc(n1)C)N1CCN(CC1)C(=O)c1n[nH]c(c1Cl)N
• InChI: InChI=1S/C15H19ClN6O/c1-9-7-11(8-10(2)18-9)21-3-5-22(6-4-21)15(23)13-12(16)14(17)20-19-13/h7-8H,3-6H2,1-2H3,(H3,17,19,20)
• InChIKey: XZTZKWXNWJZJAZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.331536
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3024298
• LogD (pH = 7.4): -1.0036292
• Log P: 0.35665792
• 摩尔折射率: 90.5784 cm^3
• 极化性: 33.09883 Å^3
• 极化表面积: 91.14 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: 3
• 质子供体: 2
• Log P: 1.0
• LOG S: -2.5
• 极化表面积: 91.14 Å^2
• 可自由旋转的化学键: 2