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

• ChemBase编号: 610688
• 分子式: C14H19N3O2
• 平均质量: 261.31956
• 单一同位素质量: 261.14772686
• SMILES: c1(cc(n[nH]1)C(C)C)C(=O)N(Cc1oc(cc1)C)C
• Canonical SMILES: Cc1ccc(o1)CN(C(=O)c1[nH]nc(c1)C(C)C)C
• InChI: InChI=1S/C14H19N3O2/c1-9(2)12-7-13(16-15-12)14(18)17(4)8-11-6-5-10(3)19-11/h5-7,9H,8H2,1-4H3,(H,15,16)
• InChIKey: SGLHBJLEZPEAFI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.71971
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.8544707
• LogD (pH = 7.4): 1.8525712
• Log P: 1.8545967
• 摩尔折射率: 74.4408 cm^3
• 极化性: 27.344559 Å^3
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.07
• LOG S: -2.02
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 4