5-[({4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]phenyl}formamido)methyl]-N-methylfuran-2-carboxamide

• ChemBase编号: 610529
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)NCc2oc(C(=O)NC)cc2)cc1
• Canonical SMILES: CNC(=O)c1ccc(o1)CNC(=O)c1ccc(cc1)Cn1nc(cc1C)C
• InChI: InChI=1S/C20H22N4O3/c1-13-10-14(2)24(23-13)12-15-4-6-16(7-5-15)19(25)22-11-17-8-9-18(27-17)20(26)21-3/h4-10H,11-12H2,1-3H3,(H,21,26)(H,22,25)
• InChIKey: OWIULFNMLCMEKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[({4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]phenyl}formamido)methyl]-N-methylfuran-2-carboxamide
• IUPAC传统名: 5-[({4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl}formamido)methyl]-N-methylfuran-2-carboxamide
• 别名: 5-[({4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}amino)methyl]-N-methyl-2-furamide

理论计算性质

JChem

• Acid pKa: 13.761907
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3070959
• LogD (pH = 7.4): 1.309829
• Log P: 1.309864
• 摩尔折射率: 114.1464 cm^3
• 极化性: 37.85294 Å^3
• 极化表面积: 89.16 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: 4
• 质子供体: 2
• Log P: 1.33
• LOG S: -3.01
• 极化表面积: 89.16 Å^2
• 可自由旋转的化学键: 6