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

• ChemBase编号: 832893
• 分子式: C24H32N6O2
• 平均质量: 436.54988
• 单一同位素质量: 436.25867429
• SMILES: c1(c2c(n(n1)CCc1ccc(cc1)OC)CCN(C2)Cc1c(nn(c1)C)C)C(=O)N(C)C
• Canonical SMILES: COc1ccc(cc1)CCn1nc(c2c1CCN(C2)Cc1cn(nc1C)C)C(=O)N(C)C
• InChI: InChI=1S/C24H32N6O2/c1-17-19(14-28(4)25-17)15-29-12-11-22-21(16-29)23(24(31)27(2)3)26-30(22)13-10-18-6-8-20(32-5)9-7-18/h6-9,14H,10-13,15-16H2,1-5H3
• InChIKey: MMTUHTXGYHWCQW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.68191904
• LogD (pH = 7.4): 1.8194358
• Log P: 1.8966999
• 摩尔折射率: 149.2397 cm^3
• 极化性: 47.304897 Å^3
• 极化表面积: 68.42 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: 7
• 质子供体: 0
• Log P: 1.24
• LOG S: -4.28
• 极化表面积: 68.42 Å^2
• 可自由旋转的化学键: 6