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

• ChemBase编号: 348528
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: c1(n[nH]c(c1)Cn1ccc2c1cccc2)C(=O)N(Cc1oc(cc1)C)CC
• Canonical SMILES: CCN(C(=O)c1n[nH]c(c1)Cn1ccc2c1cccc2)Cc1ccc(o1)C
• InChI: InChI=1S/C21H22N4O2/c1-3-24(14-18-9-8-15(2)27-18)21(26)19-12-17(22-23-19)13-25-11-10-16-6-4-5-7-20(16)25/h4-12H,3,13-14H2,1-2H3,(H,22,23)
• InChIKey: VFKPBTMKOXHHKO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.541532
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2692323
• LogD (pH = 7.4): 3.2662268
• Log P: 3.269274
• 摩尔折射率: 105.6203 cm^3
• 极化性: 40.278893 Å^3
• 极化表面积: 67.06 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: 3
• 质子供体: 1
• Log P: 2.29
• LOG S: -3.8
• 极化表面积: 67.06 Å^2
• 可自由旋转的化学键: 6