2-(1-{5-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl}piperidine-3-carbonyl)pyridine

• ChemBase编号: 519428
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1(nn2c(c1)CN(CCC2)C)C(=O)N1CC(C(=O)c2ncccc2)CCC1
• Canonical SMILES: CN1CCCn2c(C1)cc(n2)C(=O)N1CCCC(C1)C(=O)c1ccccn1
• InChI: InChI=1S/C20H25N5O2/c1-23-9-5-11-25-16(14-23)12-18(22-25)20(27)24-10-4-6-15(13-24)19(26)17-7-2-3-8-21-17/h2-3,7-8,12,15H,4-6,9-11,13-14H2,1H3
• InChIKey: OXTHTEWVUUCEAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{5-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl}piperidine-3-carbonyl)pyridine
• IUPAC传统名: 2-(1-{5-methyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl}piperidine-3-carbonyl)pyridine
• 别名: {1-[(5-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)carbonyl]piperidin-3-yl}(pyridin-2-yl)methanone

理论计算性质

JChem

• Acid pKa: 15.278196
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.10481821
• LogD (pH = 7.4): 0.95147735
• Log P: 0.98621637
• 摩尔折射率: 114.2939 cm^3
• 极化性: 38.989273 Å^3
• 极化表面积: 71.33 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: 0
• Log P: 0.69
• LOG S: -2.47
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 3