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

• ChemBase编号: 528255
• 分子式: C15H16ClN5O3
• 平均质量: 349.77224
• 单一同位素质量: 349.09416708
• SMILES: c1(nn2c(c1)CN(C(=O)c1c(Cl)cncc1)CC2)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1cc2n(n1)CCN(C2)C(=O)c1ccncc1Cl
• InChI: InChI=1S/C15H16ClN5O3/c16-12-8-17-2-1-11(12)15(24)20-4-5-21-10(9-20)7-13(19-21)14(23)18-3-6-22/h1-2,7-8,22H,3-6,9H2,(H,18,23)
• InChIKey: GZPAXXIQPZDNDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-chloropyridine-4-carbonyl)-N-(2-hydroxyethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: 5-(3-chloropyridine-4-carbonyl)-N-(2-hydroxyethyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: 5-(3-chloroisonicotinoyl)-N-(2-hydroxyethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.018519
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6715968
• LogD (pH = 7.4): -0.6715166
• Log P: -0.67151546
• 摩尔折射率: 98.8976 cm^3
• 极化性: 32.672222 Å^3
• 极化表面积: 100.35 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: -0.5
• LOG S: -2.64
• 极化表面积: 100.35 Å^2
• 可自由旋转的化学键: 4