N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[4-(furan-2-yl)pyrimidin-2-yl]-N,5-dimethyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 664255
• 分子式: C24H25N5O4
• 平均质量: 447.4864
• 单一同位素质量: 447.19065431
• SMILES: c1(c(n(c2nc(c3occc3)ccn2)nc1)C)C(=O)N(CCc1cc(c(cc1)OC)OC)C
• Canonical SMILES: COc1cc(CCN(C(=O)c2cnn(c2C)c2nccc(n2)c2ccco2)C)ccc1OC
• InChI: InChI=1S/C24H25N5O4/c1-16-18(15-26-29(16)24-25-11-9-19(27-24)20-6-5-13-33-20)23(30)28(2)12-10-17-7-8-21(31-3)22(14-17)32-4/h5-9,11,13-15H,10,12H2,1-4H3
• InChIKey: BZFPBGFJAWDBOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[4-(furan-2-yl)pyrimidin-2-yl]-N,5-dimethyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[4-(furan-2-yl)pyrimidin-2-yl]-N,5-dimethylpyrazole-4-carboxamide
• 别名: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[4-(2-furyl)-2-pyrimidinyl]-N,5-dimethyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.1029987
• LogD (pH = 7.4): 3.1030078
• Log P: 3.1030078
• 摩尔折射率: 124.5006 cm^3
• 极化性: 47.547005 Å^3
• 极化表面积: 95.51 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 2.63
• LOG S: -5.06
• 极化表面积: 95.51 Å^2
• 可自由旋转的化学键: 6