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

• ChemBase编号: 852845
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: c12n(nc(c1)CNC(=O)c1ncc(nc1)C)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)CNC(=O)c1cnc(cn1)C)C1CCC1
• InChI: InChI=1S/C19H24N6O2/c1-13-9-21-17(11-20-13)18(26)22-10-15-8-16-12-24(6-3-7-25(16)23-15)19(27)14-4-2-5-14/h8-9,11,14H,2-7,10,12H2,1H3,(H,22,26)
• InChIKey: UWOAVKVITGMCOL-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)-5-methylpyrazine-2-carboxamide
• IUPAC传统名: N-({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-5-methylpyrazine-2-carboxamide
• 别名: N-{[5-(cyclobutylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-5-methylpyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.677568
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.43569535
• LogD (pH = 7.4): -0.4356658
• Log P: -0.43566522
• 摩尔折射率: 110.5206 cm^3
• 极化性: 37.751507 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: 0.32
• LOG S: -3.47
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 4