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

• ChemBase编号: 674732
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: c1(nn2c(c1)CN(C(=O)C1CN(CC1)C)CC2)C(=O)NCc1ncccc1
• Canonical SMILES: CN1CCC(C1)C(=O)N1CCn2c(C1)cc(n2)C(=O)NCc1ccccn1
• InChI: InChI=1S/C19H24N6O2/c1-23-7-5-14(12-23)19(27)24-8-9-25-16(13-24)10-17(22-25)18(26)21-11-15-4-2-3-6-20-15/h2-4,6,10,14H,5,7-9,11-13H2,1H3,(H,21,26)
• InChIKey: NUMYUXYEMKOLMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-methylpyrrolidine-3-carbonyl)-N-(pyridin-2-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: 5-(1-methylpyrrolidine-3-carbonyl)-N-(pyridin-2-ylmethyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: 5-[(1-methylpyrrolidin-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: 13.901258
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.7305496
• LogD (pH = 7.4): -2.205829
• Log P: -0.43572295
• 摩尔折射率: 112.1917 cm^3
• 极化性: 38.38896 Å^3
• 极化表面积: 83.36 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: 5
• 质子供体: 1
• Log P: -1.49
• LOG S: -0.62
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 4