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

• ChemBase编号: 361126
• 分子式: C18H20N6O3
• 平均质量: 368.3898
• 单一同位素质量: 368.15968853
• SMILES: C1(C(=O)N2Cc3n(nc(c3)C(=O)NCc3ncccc3)CC2)(CC1)C(=O)N
• Canonical SMILES: NC(=O)C1(CC1)C(=O)N1CCn2c(C1)cc(n2)C(=O)NCc1ccccn1
• InChI: InChI=1S/C18H20N6O3/c19-16(26)18(4-5-18)17(27)23-7-8-24-13(11-23)9-14(22-24)15(25)21-10-12-3-1-2-6-20-12/h1-3,6,9H,4-5,7-8,10-11H2,(H2,19,26)(H,21,25)
• InChIKey: FTTGTRPXDCSFQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-carbamoylcyclopropanecarbonyl)-N-(pyridin-2-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: 5-(1-carbamoylcyclopropanecarbonyl)-N-(pyridin-2-ylmethyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: 5-{[1-(aminocarbonyl)cyclopropyl]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: 13.883127
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.9310967
• LogD (pH = 7.4): -0.91335845
• Log P: -0.91312706
• 摩尔折射率: 106.66 cm^3
• 极化性: 36.295277 Å^3
• 极化表面积: 123.21 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: 2
• Log P: -3.11
• LOG S: 0.43
• 极化表面积: 123.21 Å^2
• 可自由旋转的化学键: 5