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

• ChemBase编号: 545797
• 分子式: C13H15N3O2
• 平均质量: 245.2771
• 单一同位素质量: 245.11642674
• SMILES: c1(cc(n[nH]1)C1CC1)C(=O)NCc1oc(cc1)C
• Canonical SMILES: O=C(c1[nH]nc(c1)C1CC1)NCc1ccc(o1)C
• InChI: InChI=1S/C13H15N3O2/c1-8-2-5-10(18-8)7-14-13(17)12-6-11(15-16-12)9-3-4-9/h2,5-6,9H,3-4,7H2,1H3,(H,14,17)(H,15,16)
• InChIKey: ITWAMJMNZZVXPP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.710013
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.1670765
• LogD (pH = 7.4): 1.1651238
• Log P: 1.1671947
• 摩尔折射率: 67.7419 cm^3
• 极化性: 24.79345 Å^3
• 极化表面积: 70.92 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: 2
• Log P: 2.52
• LOG S: -4.15
• 极化表面积: 70.92 Å^2
• 可自由旋转的化学键: 4