5-methyl-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}pyrazine-2-carboxamide

• ChemBase编号: 634977
• 分子式: C14H18N6O
• 平均质量: 286.33232
• 单一同位素质量: 286.15420923
• SMILES: n12nc(cc1CNCCC2)CNC(=O)c1ncc(nc1)C
• Canonical SMILES: Cc1cnc(cn1)C(=O)NCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C14H18N6O/c1-10-6-17-13(9-16-10)14(21)18-7-11-5-12-8-15-3-2-4-20(12)19-11/h5-6,9,15H,2-4,7-8H2,1H3,(H,18,21)
• InChIKey: BLHQZBHFMRXWIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}pyrazine-2-carboxamide
• IUPAC传统名: 5-methyl-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}pyrazine-2-carboxamide
• 别名: 5-methyl-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.677664
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.1555343
• LogD (pH = 7.4): -2.5270329
• Log P: -1.2699723
• 摩尔折射率: 88.9545 cm^3
• 极化性: 29.491686 Å^3
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.57
• LOG S: -2.11
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 3