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

• ChemBase编号: 470262
• 分子式: C18H19N7O2
• 平均质量: 365.38916
• 单一同位素质量: 365.16002288
• SMILES: c1(C(=O)N2Cc3n(nc(c3)C(=O)NCc3ncccc3)CC2)[nH]nc(c1)C
• Canonical SMILES: Cc1n[nH]c(c1)C(=O)N1CCn2c(C1)cc(n2)C(=O)NCc1ccccn1
• InChI: InChI=1S/C18H19N7O2/c1-12-8-16(22-21-12)18(27)24-6-7-25-14(11-24)9-15(23-25)17(26)20-10-13-4-2-3-5-19-13/h2-5,8-9H,6-7,10-11H2,1H3,(H,20,26)(H,21,22)
• InChIKey: HPXDCDIHJKXATD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-methyl-1H-pyrazole-5-carbonyl)-N-(pyridin-2-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: 5-(5-methyl-2H-pyrazole-3-carbonyl)-N-(pyridin-2-ylmethyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: 5-[(3-methyl-1H-pyrazol-5-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: 9.839815
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.4421095
• LogD (pH = 7.4): -0.42572722
• Log P: -0.42395785
• 摩尔折射率: 110.0473 cm^3
• 极化性: 36.380318 Å^3
• 极化表面积: 108.8 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: 2
• Log P: -2.63
• LOG S: 0.37
• 极化表面积: 108.8 Å^2
• 可自由旋转的化学键: 4