N,5-dimethyl-1-[4-(5-methylfuran-2-yl)pyrimidin-2-yl]-N-(2-phenylethyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 556196
• 分子式: C23H23N5O2
• 平均质量: 401.46102
• 单一同位素质量: 401.185175
• SMILES: c1(c(n(c2nc(c3oc(cc3)C)ccn2)nc1)C)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: Cc1ccc(o1)c1ccnc(n1)n1ncc(c1C)C(=O)N(CCc1ccccc1)C
• InChI: InChI=1S/C23H23N5O2/c1-16-9-10-21(30-16)20-11-13-24-23(26-20)28-17(2)19(15-25-28)22(29)27(3)14-12-18-7-5-4-6-8-18/h4-11,13,15H,12,14H2,1-3H3
• InChIKey: NSOBILQVVWFILI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6179028
• LogD (pH = 7.4): 3.6179116
• Log P: 3.6179118
• 摩尔折射率: 116.7239 cm^3
• 极化性: 44.2676 Å^3
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.47
• LOG S: -6.1
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 6