5-acetyl-N-cyclopropyl-N-(1H-indol-5-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 464233
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c1(nn2c(c1)CN(C(=O)C)CC2)C(=O)N(C1CC1)Cc1cc2c([nH]cc2)cc1
• Canonical SMILES: CC(=O)N1CCn2c(C1)cc(n2)C(=O)N(C1CC1)Cc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C21H23N5O2/c1-14(27)24-8-9-26-18(13-24)11-20(23-26)21(28)25(17-3-4-17)12-15-2-5-19-16(10-15)6-7-22-19/h2,5-7,10-11,17,22H,3-4,8-9,12-13H2,1H3
• InChIKey: YCHRUYCSBXSGEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-N-cyclopropyl-N-(1H-indol-5-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: 5-acetyl-N-cyclopropyl-N-(1H-indol-5-ylmethyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: 5-acetyl-N-cyclopropyl-N-(1H-indol-5-ylmethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 16.408274
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2905147
• LogD (pH = 7.4): 1.2905155
• Log P: 1.2905155
• 摩尔折射率: 117.0939 cm^3
• 极化性: 41.08956 Å^3
• 极化表面积: 74.23 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: 3
• 质子供体: 1
• Log P: 0.41
• LOG S: -2.3
• 极化表面积: 74.23 Å^2
• 可自由旋转的化学键: 4