N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-{[2-(1H-indol-3-yl)ethyl]amino}acetamide

• ChemBase编号: 696974
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: c1(c(n(nc1C)CC)C)NC(=O)CNCCc1c[nH]c2c1cccc2
• Canonical SMILES: CCn1nc(c(c1C)NC(=O)CNCCc1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C19H25N5O/c1-4-24-14(3)19(13(2)23-24)22-18(25)12-20-10-9-15-11-21-17-8-6-5-7-16(15)17/h5-8,11,20-21H,4,9-10,12H2,1-3H3,(H,22,25)
• InChIKey: DASXZBYIEYMFEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-{[2-(1H-indol-3-yl)ethyl]amino}acetamide
• IUPAC传统名: N-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-{[2-(1H-indol-3-yl)ethyl]amino}acetamide
• 别名: N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-{[2-(1H-indol-3-yl)ethyl]amino}acetamide

理论计算性质

JChem

• Acid pKa: 11.440009
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.98330986
• LogD (pH = 7.4): 0.612263
• Log P: 1.9469025
• 摩尔折射率: 112.9026 cm^3
• 极化性: 39.082882 Å^3
• 极化表面积: 74.74 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: 3
• 质子供体: 3
• Log P: 0.97
• LOG S: -2.5
• 极化表面积: 74.74 Å^2
• 可自由旋转的化学键: 7