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

• ChemBase编号: 439302
• 分子式: C22H21N5O3
• 平均质量: 403.43384
• 单一同位素质量: 403.16443956
• SMILES: n1(c(c(cn1)C(=O)NCCc1ccc(cc1)OC)C)c1nc(c2occc2)ccn1
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)c1cnn(c1C)c1nccc(n1)c1ccco1
• InChI: InChI=1S/C22H21N5O3/c1-15-18(21(28)23-11-9-16-5-7-17(29-2)8-6-16)14-25-27(15)22-24-12-10-19(26-22)20-4-3-13-30-20/h3-8,10,12-14H,9,11H2,1-2H3,(H,23,28)
• InChIKey: ODRKQGMDNWSZOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(furan-2-yl)pyrimidin-2-yl]-N-[2-(4-methoxyphenyl)ethyl]-5-methyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-[4-(furan-2-yl)pyrimidin-2-yl]-N-[2-(4-methoxyphenyl)ethyl]-5-methylpyrazole-4-carboxamide
• 别名: 1-[4-(2-furyl)-2-pyrimidinyl]-N-[2-(4-methoxyphenyl)ethyl]-5-methyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.5865345
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.036994
• LogD (pH = 7.4): 3.0370028
• Log P: 3.037003
• 摩尔折射率: 113.1407 cm^3
• 极化性: 43.180897 Å^3
• 极化表面积: 95.07 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: 1
• Log P: 3.0
• LOG S: -6.0
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 6