2-(4-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}piperazin-1-yl)pyridine-3-carboxamide

• ChemBase编号: 793505
• 分子式: C17H23N7O
• 平均质量: 341.41082
• 单一同位素质量: 341.19640839
• SMILES: n1n2c(cc1CN1CCN(c3c(C(=O)N)cccn3)CC1)CNCC2
• Canonical SMILES: NC(=O)c1cccnc1N1CCN(CC1)Cc1nn2c(c1)CNCC2
• InChI: InChI=1S/C17H23N7O/c18-16(25)15-2-1-3-20-17(15)23-8-6-22(7-9-23)12-13-10-14-11-19-4-5-24(14)21-13/h1-3,10,19H,4-9,11-12H2,(H2,18,25)
• InChIKey: YYQJFALDWHHRSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}piperazin-1-yl)pyridine-3-carboxamide
• IUPAC传统名: 2-(4-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}piperazin-1-yl)pyridine-3-carboxamide
• 别名: 2-[4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-1-piperazinyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.742961
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.9750013
• LogD (pH = 7.4): -0.745575
• Log P: -0.30353528
• 摩尔折射率: 107.922 cm^3
• 极化性: 36.063305 Å^3
• 极化表面积: 92.31 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: -1.55
• LOG S: -1.68
• 极化表面积: 92.31 Å^2
• 可自由旋转的化学键: 4