2-[3-(dimethyl-1,2-oxazol-4-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-5-methoxy-1-methyl-1H-indole

• ChemBase编号: 760006
• 分子式: C22H23N5O3
• 平均质量: 405.44972
• 单一同位素质量: 405.18008962
• SMILES: c1(c2CN(C(=O)c3n(c4c(c3)cc(cc4)OC)C)CCc2[nH]n1)c1c(onc1C)C
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)N1CCc2c(C1)c(n[nH]2)c1c(C)noc1C
• InChI: InChI=1S/C22H23N5O3/c1-12-20(13(2)30-25-12)21-16-11-27(8-7-17(16)23-24-21)22(28)19-10-14-9-15(29-4)5-6-18(14)26(19)3/h5-6,9-10H,7-8,11H2,1-4H3,(H,23,24)
• InChIKey: HCFOWAVYAJMGTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(dimethyl-1,2-oxazol-4-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-5-methoxy-1-methyl-1H-indole
• IUPAC传统名: 2-[3-(dimethyl-1,2-oxazol-4-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-5-methoxy-1-methylindole
• 别名: 3-(3,5-dimethylisoxazol-4-yl)-5-[(5-methoxy-1-methyl-1H-indol-2-yl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.494058
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8443657
• LogD (pH = 7.4): 1.8444002
• Log P: 1.844404
• 摩尔折射率: 114.7986 cm^3
• 极化性: 44.310013 Å^3
• 极化表面积: 89.18 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.87
• LOG S: -3.75
• 极化表面积: 89.18 Å^2
• 可自由旋转的化学键: 3