N-methyl-3-(5-methylfuran-2-yl)-N-[1-(3-methylpyridin-2-yl)propan-2-yl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 554992
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c1(C(=O)N(C(Cc2ncccc2C)C)C)cc(n[nH]1)c1oc(cc1)C
• Canonical SMILES: CC(N(C(=O)c1[nH]nc(c1)c1ccc(o1)C)C)Cc1ncccc1C
• InChI: InChI=1S/C19H22N4O2/c1-12-6-5-9-20-15(12)10-13(2)23(4)19(24)17-11-16(21-22-17)18-8-7-14(3)25-18/h5-9,11,13H,10H2,1-4H3,(H,21,22)
• InChIKey: FOXMTIUOBDTWQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(5-methylfuran-2-yl)-N-[1-(3-methylpyridin-2-yl)propan-2-yl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-methyl-5-(5-methylfuran-2-yl)-N-[1-(3-methylpyridin-2-yl)propan-2-yl]-2H-pyrazole-3-carboxamide
• 别名: N-methyl-3-(5-methyl-2-furyl)-N-[1-methyl-2-(3-methylpyridin-2-yl)ethyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.667015
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4140792
• LogD (pH = 7.4): 2.5193717
• Log P: 2.5435886
• 摩尔折射率: 96.8924 cm^3
• 极化性: 37.392197 Å^3
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.52
• LOG S: -1.67
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 5