N-[1-(1-methyl-1H-pyrazol-4-yl)ethyl]-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide

• ChemBase编号: 588301
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: c1(c([nH]c2c1c(ccc2C)C)C)CC(=O)NC(c1cn(nc1)C)C
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1c(C)ccc2C)NC(c1cnn(c1)C)C
• InChI: InChI=1S/C19H24N4O/c1-11-6-7-12(2)19-18(11)16(14(4)22-19)8-17(24)21-13(3)15-9-20-23(5)10-15/h6-7,9-10,13,22H,8H2,1-5H3,(H,21,24)
• InChIKey: IYEUDMJKZRPEKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-methyl-1H-pyrazol-4-yl)ethyl]-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide
• IUPAC传统名: N-[1-(1-methylpyrazol-4-yl)ethyl]-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide
• 别名: N-[1-(1-methyl-1H-pyrazol-4-yl)ethyl]-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.565981
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.9217253
• LogD (pH = 7.4): 2.9218009
• Log P: 2.9218018
• 摩尔折射率: 108.3379 cm^3
• 极化性: 37.56576 Å^3
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 1.96
• LOG S: -3.24
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 4