N-{4-[(cyclopropylcarbamoyl)methyl]phenyl}-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide

• ChemBase编号: 500400
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: n12nc(cc1CNCC2)CCC(=O)Nc1ccc(CC(=O)NC2CC2)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)CC(=O)NC1CC1)CCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C20H25N5O2/c26-19(8-7-17-12-18-13-21-9-10-25(18)24-17)22-15-3-1-14(2-4-15)11-20(27)23-16-5-6-16/h1-4,12,16,21H,5-11,13H2,(H,22,26)(H,23,27)
• InChIKey: WKXAOBSLGANSMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[(cyclopropylcarbamoyl)methyl]phenyl}-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide
• IUPAC传统名: N-{4-[(cyclopropylcarbamoyl)methyl]phenyl}-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide
• 别名: N-{4-[2-(cyclopropylamino)-2-oxoethyl]phenyl}-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.139976
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.493821
• LogD (pH = 7.4): 0.17999892
• Log P: 0.618512
• 摩尔折射率: 115.1177 cm^3
• 极化性: 39.380596 Å^3
• 极化表面积: 88.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.95
• LOG S: -2.38
• 极化表面积: 88.05 Å^2
• 可自由旋转的化学键: 7