N-ethyl-5-(1H-indol-1-ylmethyl)-N-(oxan-4-yl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 474153
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c1(C(=O)N(C2CCOCC2)CC)n[nH]c(c1)Cn1ccc2c1cccc2
• Canonical SMILES: CCN(C(=O)c1n[nH]c(c1)Cn1ccc2c1cccc2)C1CCOCC1
• InChI: InChI=1S/C20H24N4O2/c1-2-24(17-8-11-26-12-9-17)20(25)18-13-16(21-22-18)14-23-10-7-15-5-3-4-6-19(15)23/h3-7,10,13,17H,2,8-9,11-12,14H2,1H3,(H,21,22)
• InChIKey: HOGLDTUWVRIXAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-5-(1H-indol-1-ylmethyl)-N-(oxan-4-yl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-ethyl-5-(indol-1-ylmethyl)-N-(oxan-4-yl)-1H-pyrazole-3-carboxamide
• 别名: N-ethyl-5-(1H-indol-1-ylmethyl)-N-(tetrahydro-2H-pyran-4-yl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.55639
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2461386
• LogD (pH = 7.4): 2.2432337
• Log P: 2.2461789
• 摩尔折射率: 101.9426 cm^3
• 极化性: 39.38725 Å^3
• 极化表面积: 63.15 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: 3
• 质子供体: 1
• Log P: 1.05
• LOG S: -2.67
• 极化表面积: 63.15 Å^2
• 可自由旋转的化学键: 5