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

• ChemBase编号: 515875
• 分子式: C23H23N5O4
• 平均质量: 433.45982
• 单一同位素质量: 433.17500424
• SMILES: n1(c(c(cn1)C(=O)NCCc1cc(c(cc1)OC)OC)C)c1nc(c2occc2)ccn1
• Canonical SMILES: COc1cc(CCNC(=O)c2cnn(c2C)c2nccc(n2)c2ccco2)ccc1OC
• InChI: InChI=1S/C23H23N5O4/c1-15-17(22(29)24-10-8-16-6-7-20(30-2)21(13-16)31-3)14-26-28(15)23-25-11-9-18(27-23)19-5-4-12-32-19/h4-7,9,11-14H,8,10H2,1-3H3,(H,24,29)
• InChIKey: BMMTZCWWOQHWSD-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-methyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[4-(furan-2-yl)pyrimidin-2-yl]-5-methylpyrazole-4-carboxamide
• 别名: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[4-(2-furyl)-2-pyrimidinyl]-5-methyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.5865345
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.8793228
• LogD (pH = 7.4): 2.8793314
• Log P: 2.8793318
• 摩尔折射率: 119.6039 cm^3
• 极化性: 45.708366 Å^3
• 极化表面积: 104.3 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: 1
• Log P: 2.74
• LOG S: -5.95
• 极化表面积: 104.3 Å^2
• 可自由旋转的化学键: 6