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

• ChemBase编号: 607381
• 分子式: C18H21ClN6O
• 平均质量: 372.85194
• 单一同位素质量: 372.146537
• SMILES: c1(c(c2n(n1)cc(cn2)C)Cl)C(=O)N1CC(c2c(cn[nH]2)CC)CCC1
• Canonical SMILES: CCc1cn[nH]c1C1CCCN(C1)C(=O)c1nn2c(c1Cl)ncc(c2)C
• InChI: InChI=1S/C18H21ClN6O/c1-3-12-8-21-22-15(12)13-5-4-6-24(10-13)18(26)16-14(19)17-20-7-11(2)9-25(17)23-16/h7-9,13H,3-6,10H2,1-2H3,(H,21,22)
• InChIKey: HJUMFUSAIVQENK-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}-3-(4-ethyl-1H-pyrazol-5-yl)piperidine
• IUPAC传统名: 1-{3-chloro-6-methylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-3-(4-ethyl-2H-pyrazol-3-yl)piperidine
• 别名: 3-chloro-2-{[3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}-6-methylpyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• Acid pKa: 15.256257
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.871112
• LogD (pH = 7.4): 2.871247
• Log P: 2.8712487
• 摩尔折射率: 112.0903 cm^3
• 极化性: 37.46554 Å^3
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.4
• LOG S: -3.11
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 3