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

• ChemBase编号: 675855
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: c1(n[nH]c(c1)Cn1ccc2c1cccc2)C(=O)N(Cc1oc(cc1)C)C
• Canonical SMILES: Cc1ccc(o1)CN(C(=O)c1n[nH]c(c1)Cn1ccc2c1cccc2)C
• InChI: InChI=1S/C20H20N4O2/c1-14-7-8-17(26-14)13-23(2)20(25)18-11-16(21-22-18)12-24-10-9-15-5-3-4-6-19(15)24/h3-11H,12-13H2,1-2H3,(H,21,22)
• InChIKey: LMSVXMFFAMKYAG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.558781
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9124258
• LogD (pH = 7.4): 2.9095368
• Log P: 2.912466
• 摩尔折射率: 100.8717 cm^3
• 极化性: 38.436073 Å^3
• 极化表面积: 67.06 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.43
• LOG S: -5.18
• 极化表面积: 67.06 Å^2
• 可自由旋转的化学键: 5