3-[3-(3-chlorophenoxymethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]benzonitrile

• ChemBase编号: 361483
• 分子式: C21H17ClN4O2
• 平均质量: 392.83828
• 单一同位素质量: 392.10400348
• SMILES: c12c(n[nH]c2CCN(C(=O)c2cc(C#N)ccc2)C1)COc1cc(Cl)ccc1
• Canonical SMILES: N#Cc1cccc(c1)C(=O)N1CCc2c(C1)c(n[nH]2)COc1cccc(c1)Cl
• InChI: InChI=1S/C21H17ClN4O2/c22-16-5-2-6-17(10-16)28-13-20-18-12-26(8-7-19(18)24-25-20)21(27)15-4-1-3-14(9-15)11-23/h1-6,9-10H,7-8,12-13H2,(H,24,25)
• InChIKey: BTNBXKLCGNZINJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(3-chlorophenoxymethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]benzonitrile
• IUPAC传统名: 3-[3-(3-chlorophenoxymethyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]benzonitrile
• 别名: 3-({3-[(3-chlorophenoxy)methyl]-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}carbonyl)benzonitrile

理论计算性质

JChem

• Acid pKa: 12.231494
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1394815
• LogD (pH = 7.4): 3.1394916
• Log P: 3.1394982
• 摩尔折射率: 107.6073 cm^3
• 极化性: 40.17836 Å^3
• 极化表面积: 82.01 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: 3.1
• LOG S: -4.97
• 极化表面积: 82.01 Å^2
• 可自由旋转的化学键: 4