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

• ChemBase编号: 638722
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c12n(nc(c1)CNC(=O)c1ccncc1)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)CNC(=O)c1ccncc1)C1CCC1
• InChI: InChI=1S/C19H23N5O2/c25-18(14-5-7-20-8-6-14)21-12-16-11-17-13-23(9-2-10-24(17)22-16)19(26)15-3-1-4-15/h5-8,11,15H,1-4,9-10,12-13H2,(H,21,25)
• InChIKey: MMIYVOGHTLNFDC-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)pyridine-4-carboxamide
• IUPAC传统名: N-({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)pyridine-4-carboxamide
• 别名: N-{[5-(cyclobutylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}isonicotinamide

理论计算性质

JChem

• Acid pKa: 13.969605
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2616775
• LogD (pH = 7.4): 0.26474732
• Log P: 0.26478672
• 摩尔折射率: 108.458 cm^3
• 极化性: 36.850452 Å^3
• 极化表面积: 80.12 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: 4
• 质子供体: 1
• Log P: 0.05
• LOG S: -3.13
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4