3-cyclohexyl-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-1H-pyrazole-4-carboxamide

• ChemBase编号: 711090
• 分子式: C17H20N6O
• 平均质量: 324.3803
• 单一同位素质量: 324.16985929
• SMILES: c1(c(n[nH]c1)C1CCCCC1)C(=O)NCc1c2n(nc1)cccn2
• Canonical SMILES: O=C(c1c[nH]nc1C1CCCCC1)NCc1cnn2c1nccc2
• InChI: InChI=1S/C17H20N6O/c24-17(14-11-20-22-15(14)12-5-2-1-3-6-12)19-9-13-10-21-23-8-4-7-18-16(13)23/h4,7-8,10-12H,1-3,5-6,9H2,(H,19,24)(H,20,22)
• InChIKey: PNMDRTDJSSAEFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclohexyl-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-cyclohexyl-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-1H-pyrazole-4-carboxamide
• 别名: 3-cyclohexyl-N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.312456
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0006819
• LogD (pH = 7.4): 2.00029
• Log P: 2.0008185
• 摩尔折射率: 101.8424 cm^3
• 极化性: 33.728256 Å^3
• 极化表面积: 87.97 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: 2
• Log P: 2.08
• LOG S: -3.34
• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 4