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

• ChemBase编号: 490515
• 分子式: C20H26N6O2
• 平均质量: 382.45944
• 单一同位素质量: 382.2117241
• SMILES: c1(nn2c(c1)CN(C(=O)C1CN(CC1)CC)CC2)C(=O)NCc1ncccc1
• Canonical SMILES: CCN1CCC(C1)C(=O)N1CCn2c(C1)cc(n2)C(=O)NCc1ccccn1
• InChI: InChI=1S/C20H26N6O2/c1-2-24-8-6-15(13-24)20(28)25-9-10-26-17(14-25)11-18(23-26)19(27)22-12-16-5-3-4-7-21-16/h3-5,7,11,15H,2,6,8-10,12-14H2,1H3,(H,22,27)
• InChIKey: KRINVONJJCMAIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-ethylpyrrolidine-3-carbonyl)-N-(pyridin-2-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: 5-(1-ethylpyrrolidine-3-carbonyl)-N-(pyridin-2-ylmethyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: 5-[(1-ethylpyrrolidin-3-yl)carbonyl]-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.901265
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.4604416
• LogD (pH = 7.4): -2.097689
• Log P: -0.078915
• 摩尔折射率: 116.9403 cm^3
• 极化性: 40.22494 Å^3
• 极化表面积: 83.36 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: 5
• 质子供体: 1
• Log P: 0.02
• LOG S: -2.01
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 5