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

• ChemBase编号: 754497
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: c12n(nc(c1)CNC(=O)c1nccnc1)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)CNC(=O)c1cnccn1)C1CCC1
• InChI: InChI=1S/C18H22N6O2/c25-17(16-11-19-5-6-20-16)21-10-14-9-15-12-23(7-2-8-24(15)22-14)18(26)13-3-1-4-13/h5-6,9,11,13H,1-4,7-8,10,12H2,(H,21,25)
• InChIKey: KCSWNJIQBQSRAO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.330043
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5670643
• LogD (pH = 7.4): -0.5670362
• Log P: -0.5670354
• 摩尔折射率: 105.9291 cm^3
• 极化性: 35.992382 Å^3
• 极化表面积: 93.01 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: 1
• Log P: -0.14
• LOG S: -2.98
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 4