N-(3-ethylphenyl)-2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide

• ChemBase编号: 845377
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1(nn2c(c1)CN(C(=O)Nc1cc(ccc1)CC)CC2)C(=O)N1CCCC1
• Canonical SMILES: CCc1cccc(c1)NC(=O)N1CCn2c(C1)cc(n2)C(=O)N1CCCC1
• InChI: InChI=1S/C20H25N5O2/c1-2-15-6-5-7-16(12-15)21-20(27)24-10-11-25-17(14-24)13-18(22-25)19(26)23-8-3-4-9-23/h5-7,12-13H,2-4,8-11,14H2,1H3,(H,21,27)
• InChIKey: YHPWDKNEXOZQKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-ethylphenyl)-2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• IUPAC传统名: N-(3-ethylphenyl)-2-(pyrrolidine-1-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• 别名: N-(3-ethylphenyl)-2-(pyrrolidin-1-ylcarbonyl)-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-carboxamide

理论计算性质

JChem

• Acid pKa: 13.369852
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2732015
• LogD (pH = 7.4): 2.273202
• Log P: 2.2732024
• 摩尔折射率: 116.4986 cm^3
• 极化性: 38.79876 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.29
• LOG S: -2.98
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 3