N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-5-(1H-indol-1-ylmethyl)-N-methyl-1H-pyrazole-3-carboxamide

• ChemBase编号: 319762
• 分子式: C19H20N6O2
• 平均质量: 364.4011
• 单一同位素质量: 364.16477391
• SMILES: c1(n[nH]c(c1)Cn1ccc2c1cccc2)C(=O)N(Cc1nc(on1)CC)C
• Canonical SMILES: CCc1onc(n1)CN(C(=O)c1n[nH]c(c1)Cn1ccc2c1cccc2)C
• InChI: InChI=1S/C19H20N6O2/c1-3-18-20-17(23-27-18)12-24(2)19(26)15-10-14(21-22-15)11-25-9-8-13-6-4-5-7-16(13)25/h4-10H,3,11-12H2,1-2H3,(H,21,22)
• InChIKey: KBSWSDWAHXCJCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-5-(1H-indol-1-ylmethyl)-N-methyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-5-(indol-1-ylmethyl)-N-methyl-1H-pyrazole-3-carboxamide
• 别名: N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-5-(1H-indol-1-ylmethyl)-N-methyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.55325
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7461462
• LogD (pH = 7.4): 2.7432315
• Log P: 2.7461867
• 摩尔折射率: 102.5255 cm^3
• 极化性: 38.52726 Å^3
• 极化表面积: 92.84 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: 0.59
• LOG S: -2.36
• 极化表面积: 92.84 Å^2
• 可自由旋转的化学键: 6