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

• ChemBase编号: 403385
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: c1(n[nH]c(c1)Cn1c(ncc1)C(C)C)C(=O)NCc1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)CNC(=O)c1n[nH]c(c1)Cn1ccnc1C(C)C
• InChI: InChI=1S/C17H21N5O2/c1-11(2)16-18-6-7-22(16)10-13-8-15(21-20-13)17(23)19-9-14-5-4-12(3)24-14/h4-8,11H,9-10H2,1-3H3,(H,19,23)(H,20,21)
• InChIKey: PPMLWMXXBLWNAH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 2
• Log P: 2.28
• LOG S: -5.37
• 极化表面积: 88.74 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5

JChem

• LogD (pH = 5.5): 0.8764659
• LogD (pH = 7.4): 1.6750216
• Log P: 1.7120241
• 摩尔折射率: 91.4854 cm^3
• 极化性: 33.690876 Å^3
• 极化表面积: 88.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 8.617529
• 质子受体: 3
• 质子供体: 2