2-(3-chlorophenoxy)-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}propanamide

• ChemBase编号: 500827
• 分子式: C16H19ClN4O2
• 平均质量: 334.80066
• 单一同位素质量: 334.11965355
• SMILES: n12nc(cc1CNCC2)CNC(=O)C(Oc1cc(Cl)ccc1)C
• Canonical SMILES: O=C(C(Oc1cccc(c1)Cl)C)NCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C16H19ClN4O2/c1-11(23-15-4-2-3-12(17)7-15)16(22)19-9-13-8-14-10-18-5-6-21(14)20-13/h2-4,7-8,11,18H,5-6,9-10H2,1H3,(H,19,22)
• InChIKey: DZNCNXUTDCXXTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chlorophenoxy)-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}propanamide
• IUPAC传统名: 2-(3-chlorophenoxy)-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}propanamide
• 别名: 2-(3-chlorophenoxy)-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 12.265555
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.67120457
• LogD (pH = 7.4): 0.9971146
• Log P: 1.4237303
• 摩尔折射率: 98.7737 cm^3
• 极化性: 34.11714 Å^3
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.14
• LOG S: -2.62
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 5