5-{5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-1H-pyrazole-3-carbonyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile

• ChemBase编号: 750082
• 分子式: C18H20N8O
• 平均质量: 364.4044
• 单一同位素质量: 364.1760073
• SMILES: c1(n[nH]c(c1)Cn1nc(cc1C)C)C(=O)N1Cc2n(nc(c2)C#N)CCC1
• Canonical SMILES: N#Cc1nn2c(c1)CN(CCC2)C(=O)c1n[nH]c(c1)Cn1nc(cc1C)C
• InChI: InChI=1S/C18H20N8O/c1-12-6-13(2)26(22-12)10-15-8-17(21-20-15)18(27)24-4-3-5-25-16(11-24)7-14(9-19)23-25/h6-8H,3-5,10-11H2,1-2H3,(H,20,21)
• InChIKey: WXHRNYFQNVICNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-1H-pyrazole-3-carbonyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile
• IUPAC传统名: 5-{5-[(3,5-dimethylpyrazol-1-yl)methyl]-1H-pyrazole-3-carbonyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile
• 别名: 5-({5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-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: 9.097439
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.56445384
• LogD (pH = 7.4): 0.5588027
• Log P: 0.56725395
• 摩尔折射率: 123.0194 cm^3
• 极化性: 36.601295 Å^3
• 极化表面积: 108.42 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: 1
• Log P: -1.65
• LOG S: -2.02
• 极化表面积: 108.42 Å^2
• 可自由旋转的化学键: 3