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

• ChemBase编号: 581738
• 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)NCCc1nc(on1)CC
• Canonical SMILES: CCc1onc(n1)CCNC(=O)c1n[nH]c(c1)Cn1ccc2c1cccc2
• InChI: InChI=1S/C19H20N6O2/c1-2-18-21-17(24-27-18)7-9-20-19(26)15-11-14(22-23-15)12-25-10-8-13-5-3-4-6-16(13)25/h3-6,8,10-11H,2,7,9,12H2,1H3,(H,20,26)(H,22,23)
• InChIKey: VRPBVJDCKWIEPU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.697626
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7011092
• LogD (pH = 7.4): 2.680643
• Log P: 2.7013803
• 摩尔折射率: 102.3282 cm^3
• 极化性: 38.528187 Å^3
• 极化表面积: 101.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.85
• LOG S: -2.58
• 极化表面积: 101.63 Å^2
• 可自由旋转的化学键: 7