3-{5-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carbonyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}benzonitrile

• ChemBase编号: 848798
• 分子式: C22H19N7O
• 平均质量: 397.43256
• 单一同位素质量: 397.16510826
• SMILES: c12c(n[nH]c2CCN(C(=O)c2cc(n[nH]2)c2n(ccc2)C)C1)c1cc(C#N)ccc1
• Canonical SMILES: N#Cc1cccc(c1)c1n[nH]c2c1CN(CC2)C(=O)c1[nH]nc(c1)c1cccn1C
• InChI: InChI=1S/C22H19N7O/c1-28-8-3-6-20(28)18-11-19(26-25-18)22(30)29-9-7-17-16(13-29)21(27-24-17)15-5-2-4-14(10-15)12-23/h2-6,8,10-11H,7,9,13H2,1H3,(H,24,27)(H,25,26)
• InChIKey: AOGKBHVOVNKORI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carbonyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}benzonitrile
• IUPAC传统名: 3-{5-[5-(1-methylpyrrol-2-yl)-2H-pyrazole-3-carbonyl]-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}benzonitrile
• 别名: 3-(5-{[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazol-5-yl]carbonyl}-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl)benzonitrile

理论计算性质

JChem

• Acid pKa: 9.342619
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4009218
• LogD (pH = 7.4): 2.396269
• Log P: 2.4010775
• 摩尔折射率: 114.8752 cm^3
• 极化性: 44.36828 Å^3
• 极化表面积: 106.39 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: 4
• 质子供体: 2
• Log P: 2.73
• LOG S: -4.7
• 极化表面积: 106.39 Å^2
• 可自由旋转的化学键: 3