2-{[methyl(propyl)amino]methyl}-N-(2-phenylethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide

• ChemBase编号: 731241
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: c12n(nc(c1)CN(CCC)C)CCN(C(=O)NCCc1ccccc1)C2
• Canonical SMILES: CCCN(Cc1nn2c(c1)CN(CC2)C(=O)NCCc1ccccc1)C
• InChI: InChI=1S/C20H29N5O/c1-3-11-23(2)15-18-14-19-16-24(12-13-25(19)22-18)20(26)21-10-9-17-7-5-4-6-8-17/h4-8,14H,3,9-13,15-16H2,1-2H3,(H,21,26)
• InChIKey: NDGZPOHHNCZKJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[methyl(propyl)amino]methyl}-N-(2-phenylethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• IUPAC传统名: 2-{[methyl(propyl)amino]methyl}-N-(2-phenylethyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• 别名: 2-{[methyl(propyl)amino]methyl}-N-(2-phenylethyl)-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-carboxamide

理论计算性质

JChem

• Acid pKa: 15.169769
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.08476311
• LogD (pH = 7.4): 1.6282815
• Log P: 2.123337
• 摩尔折射率: 115.9179 cm^3
• 极化性: 40.12291 Å^3
• 极化表面积: 53.4 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: 3
• 质子供体: 1
• Log P: 2.35
• LOG S: -3.8
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 7