5-[5-(phenoxymethyl)-1H-pyrazole-3-carbonyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile

• ChemBase编号: 602598
• 分子式: C19H18N6O2
• 平均质量: 362.38522
• 单一同位素质量: 362.14912385
• SMILES: c1(n[nH]c(c1)COc1ccccc1)C(=O)N1Cc2n(nc(c2)C#N)CCC1
• Canonical SMILES: N#Cc1nn2c(c1)CN(CCC2)C(=O)c1n[nH]c(c1)COc1ccccc1
• InChI: InChI=1S/C19H18N6O2/c20-11-14-9-16-12-24(7-4-8-25(16)23-14)19(26)18-10-15(21-22-18)13-27-17-5-2-1-3-6-17/h1-3,5-6,9-10H,4,7-8,12-13H2,(H,21,22)
• InChIKey: LFSYKLLCQSXMNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[5-(phenoxymethyl)-1H-pyrazole-3-carbonyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile
• IUPAC传统名: 5-[5-(phenoxymethyl)-1H-pyrazole-3-carbonyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile
• 别名: 5-{[5-(phenoxymethyl)-1H-pyrazol-3-yl]carbonyl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile

理论计算性质

JChem

• Acid pKa: 10.0768385
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6507778
• LogD (pH = 7.4): 1.6499004
• Log P: 1.6507912
• 摩尔折射率: 110.838 cm^3
• 极化性: 36.99638 Å^3
• 极化表面积: 99.83 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: -0.56
• LOG S: -2.94
• 极化表面积: 99.83 Å^2
• 可自由旋转的化学键: 4