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

• ChemBase编号: 456048
• 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)c1ncccc1)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)CNC(=O)c1ccccn1)C1CCC1
• InChI: InChI=1S/C19H23N5O2/c25-18(17-7-1-2-8-20-17)21-12-15-11-16-13-23(9-4-10-24(16)22-15)19(26)14-5-3-6-14/h1-2,7-8,11,14H,3-6,9-10,12-13H2,(H,21,25)
• InChIKey: KDZYKZUPZWIJPM-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-2-carboxamide
• IUPAC传统名: N-({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)pyridine-2-carboxamide
• 别名: N-{[5-(cyclobutylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.381019
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.65059143
• LogD (pH = 7.4): 0.65063643
• Log P: 0.65063703
• 摩尔折射率: 108.086 cm^3
• 极化性: 36.855927 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: 0.23
• LOG S: -3.28
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4