1-[2-(4-methoxyphenyl)ethyl]-N,N-dimethyl-5-(3-phenyl-1H-pyrazole-5-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 583736
• 分子式: C28H30N6O3
• 平均质量: 498.5762
• 单一同位素质量: 498.23793885
• SMILES: c1(c2c(n(n1)CCc1ccc(cc1)OC)CCN(C(=O)c1cc(n[nH]1)c1ccccc1)C2)C(=O)N(C)C
• Canonical SMILES: COc1ccc(cc1)CCn1nc(c2c1CCN(C2)C(=O)c1[nH]nc(c1)c1ccccc1)C(=O)N(C)C
• InChI: InChI=1S/C28H30N6O3/c1-32(2)28(36)26-22-18-33(27(35)24-17-23(29-30-24)20-7-5-4-6-8-20)15-14-25(22)34(31-26)16-13-19-9-11-21(37-3)12-10-19/h4-12,17H,13-16,18H2,1-3H3,(H,29,30)
• InChIKey: JXMFGCFERWTSPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-methoxyphenyl)ethyl]-N,N-dimethyl-5-(3-phenyl-1H-pyrazole-5-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 1-[2-(4-methoxyphenyl)ethyl]-N,N-dimethyl-5-(5-phenyl-2H-pyrazole-3-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-[2-(4-methoxyphenyl)ethyl]-N,N-dimethyl-5-[(3-phenyl-1H-pyrazol-5-yl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.371453
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9512498
• LogD (pH = 7.4): 2.946826
• Log P: 2.9513261
• 摩尔折射率: 154.403 cm^3
• 极化性: 54.277905 Å^3
• 极化表面积: 96.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.79
• LOG S: -7.15
• 极化表面积: 96.35 Å^2
• 可自由旋转的化学键: 6