N-[1-(1H-1,3-benzodiazol-2-yl)ethyl]-3-(5-methylfuran-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 508457
• 分子式: C18H17N5O2
• 平均质量: 335.35988
• 单一同位素质量: 335.13822481
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)NC(c1nc2c([nH]1)cccc2)C
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)NC(c1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C18H17N5O2/c1-10-7-8-16(25-10)14-9-15(23-22-14)18(24)19-11(2)17-20-12-5-3-4-6-13(12)21-17/h3-9,11H,1-2H3,(H,19,24)(H,20,21)(H,22,23)
• InChIKey: HEBAGWOKOLQOJY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.68478
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.107466
• LogD (pH = 7.4): 2.1942816
• Log P: 2.217293
• 摩尔折射率: 93.2468 cm^3
• 极化性: 37.160686 Å^3
• 极化表面积: 99.6 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: 4
• 质子供体: 3
• Log P: 1.84
• LOG S: -3.22
• 极化表面积: 99.6 Å^2
• 可自由旋转的化学键: 4