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

• ChemBase编号: 646396
• 分子式: C25H27N5O5
• 平均质量: 477.51238
• 单一同位素质量: 477.20121899
• SMILES: c1(c(n(c2nc(c3occc3)ccn2)nc1)COC)C(=O)N(CCc1cc(c(cc1)OC)OC)C
• Canonical SMILES: COCc1c(cnn1c1nccc(n1)c1ccco1)C(=O)N(CCc1ccc(c(c1)OC)OC)C
• InChI: InChI=1S/C25H27N5O5/c1-29(12-10-17-7-8-22(33-3)23(14-17)34-4)24(31)18-15-27-30(20(18)16-32-2)25-26-11-9-19(28-25)21-6-5-13-35-21/h5-9,11,13-15H,10,12,16H2,1-4H3
• InChIKey: JDRGOWPLVUJIHI-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]-5-(methoxymethyl)-N-methyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[4-(furan-2-yl)pyrimidin-2-yl]-5-(methoxymethyl)-N-methylpyrazole-4-carboxamide
• 别名: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[4-(2-furyl)-2-pyrimidinyl]-5-(methoxymethyl)-N-methyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.6992228
• LogD (pH = 7.4): 2.6992245
• Log P: 2.6992245
• 摩尔折射率: 130.7955 cm^3
• 极化性: 50.16489 Å^3
• 极化表面积: 104.74 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 9
• 质子供体: 0
• Log P: 2.14
• LOG S: -4.46
• 极化表面积: 104.74 Å^2
• 可自由旋转的化学键: 7