1-[2-(4-methoxyphenyl)ethyl]-N,N-dimethyl-5-[(2-methyl-1H-indol-3-yl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 516220
• 分子式: C28H33N5O2
• 平均质量: 471.59392
• 单一同位素质量: 471.26342532
• SMILES: c1(c2c(n(n1)CCc1ccc(cc1)OC)CCN(C2)Cc1c([nH]c2c1cccc2)C)C(=O)N(C)C
• Canonical SMILES: COc1ccc(cc1)CCn1nc(c2c1CCN(C2)Cc1c(C)[nH]c2c1cccc2)C(=O)N(C)C
• InChI: InChI=1S/C28H33N5O2/c1-19-23(22-7-5-6-8-25(22)29-19)17-32-15-14-26-24(18-32)27(28(34)31(2)3)30-33(26)16-13-20-9-11-21(35-4)12-10-20/h5-12,29H,13-18H2,1-4H3
• InChIKey: JPQYBGPUHSMFMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-methoxyphenyl)ethyl]-N,N-dimethyl-5-[(2-methyl-1H-indol-3-yl)methyl]-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-[(2-methyl-1H-indol-3-yl)methyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-[2-(4-methoxyphenyl)ethyl]-N,N-dimethyl-5-[(2-methyl-1H-indol-3-yl)methyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 16.183462
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3669107
• LogD (pH = 7.4): 3.0957725
• Log P: 3.635793
• 摩尔折射率: 151.981 cm^3
• 极化性: 53.948223 Å^3
• 极化表面积: 66.39 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: 5
• 质子供体: 1
• Log P: 3.35
• LOG S: -5.9
• 极化表面积: 66.39 Å^2
• 可自由旋转的化学键: 6