5-(1H-indol-1-ylmethyl)-N-methyl-N-(1,2-oxazol-5-ylmethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 358193
• 分子式: C18H17N5O2
• 平均质量: 335.35988
• 单一同位素质量: 335.13822481
• SMILES: c1(n[nH]c(c1)Cn1ccc2c1cccc2)C(=O)N(Cc1oncc1)C
• Canonical SMILES: CN(C(=O)c1n[nH]c(c1)Cn1ccc2c1cccc2)Cc1ccno1
• InChI: InChI=1S/C18H17N5O2/c1-22(12-15-6-8-19-25-15)18(24)16-10-14(20-21-16)11-23-9-7-13-4-2-3-5-17(13)23/h2-10H,11-12H2,1H3,(H,20,21)
• InChIKey: YDSPATHPXYLKFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-indol-1-ylmethyl)-N-methyl-N-(1,2-oxazol-5-ylmethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(indol-1-ylmethyl)-N-methyl-N-(1,2-oxazol-5-ylmethyl)-1H-pyrazole-3-carboxamide
• 别名: 5-(1H-indol-1-ylmethyl)-N-(isoxazol-5-ylmethyl)-N-methyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.558442
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.937164
• LogD (pH = 7.4): 1.9342732
• Log P: 1.9372045
• 摩尔折射率: 94.6506 cm^3
• 极化性: 35.789898 Å^3
• 极化表面积: 79.95 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: 0.0
• LOG S: -2.96
• 极化表面积: 79.95 Å^2
• 可自由旋转的化学键: 5