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

• ChemBase编号: 586775
• 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)N(Cc1occc1)C
• Canonical SMILES: CN(C(=O)c1n[nH]c(c1)Cn1ccnc1C(C)C)Cc1ccco1
• InChI: InChI=1S/C17H21N5O2/c1-12(2)16-18-6-7-22(16)10-13-9-15(20-19-13)17(23)21(3)11-14-5-4-8-24-14/h4-9,12H,10-11H2,1-3H3,(H,19,20)
• InChIKey: GWOPIXALKBYIHC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.5106
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9005781
• LogD (pH = 7.4): 1.7138474
• Log P: 1.8622595
• 摩尔折射率: 91.2324 cm^3
• 极化性: 33.764534 Å^3
• 极化表面积: 79.95 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: 5
• 质子供体: 1
• Log P: 1.52
• LOG S: -3.83
• 极化表面积: 79.95 Å^2
• 可自由旋转的化学键: 5