1-{3-chloro-6-methylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-4-(1H-imidazol-2-yl)piperidine

• ChemBase编号: 754880
• 分子式: C16H17ClN6O
• 平均质量: 344.79878
• 单一同位素质量: 344.11523687
• SMILES: c1(c(c2n(n1)cc(cn2)C)Cl)C(=O)N1CCC(c2ncc[nH]2)CC1
• Canonical SMILES: Cc1cnc2n(c1)nc(c2Cl)C(=O)N1CCC(CC1)c1ncc[nH]1
• InChI: InChI=1S/C16H17ClN6O/c1-10-8-20-15-12(17)13(21-23(15)9-10)16(24)22-6-2-11(3-7-22)14-18-4-5-19-14/h4-5,8-9,11H,2-3,6-7H2,1H3,(H,18,19)
• InChIKey: OWVXRDJABOBDPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-chloro-6-methylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-4-(1H-imidazol-2-yl)piperidine
• IUPAC传统名: 1-{3-chloro-6-methylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-4-(1H-imidazol-2-yl)piperidine
• 别名: 3-chloro-2-{[4-(1H-imidazol-2-yl)piperidin-1-yl]carbonyl}-6-methylpyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• Acid pKa: 12.896138
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.96032256
• LogD (pH = 7.4): 1.6833315
• Log P: 1.7285783
• 摩尔折射率: 101.3111 cm^3
• 极化性: 33.88532 Å^3
• 极化表面积: 79.18 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: 1
• Log P: -0.35
• LOG S: -2.73
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 2