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

• ChemBase编号: 691721
• 分子式: C22H21N5O3
• 平均质量: 403.43384
• 单一同位素质量: 403.16443956
• SMILES: c1(c(n(c2nc(c3occc3)ccn2)nc1)C)C(=O)N(Cc1cc(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1)CN(C(=O)c1cnn(c1C)c1nccc(n1)c1ccco1)C
• InChI: InChI=1S/C22H21N5O3/c1-15-18(21(28)26(2)14-16-6-4-7-17(12-16)29-3)13-24-27(15)22-23-10-9-19(25-22)20-8-5-11-30-20/h4-13H,14H2,1-3H3
• InChIKey: AFZCPUFCYSCUBI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.972009
• LogD (pH = 7.4): 2.9720178
• Log P: 2.972018
• 摩尔折射率: 113.2824 cm^3
• 极化性: 43.17875 Å^3
• 极化表面积: 86.28 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 7
• 质子供体: 0
• Log P: 2.98
• LOG S: -4.6
• 极化表面积: 86.28 Å^2