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

• ChemBase编号: 768557
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)Cc1c([nH]c2c1c(ccc2C)C)C)C
• Canonical SMILES: CN(C(=O)Cc1c(C)[nH]c2c1c(C)ccc2C)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C21H28N4O/c1-12-8-9-13(2)21-20(12)17(14(3)22-21)10-19(26)24(6)11-18-15(4)23-25(7)16(18)5/h8-9,22H,10-11H2,1-7H3
• InChIKey: XYCNLCYWTHRQFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(2,4,7-trimethyl-1H-indol-3-yl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]acetamide
• IUPAC传统名: N-methyl-2-(2,4,7-trimethyl-1H-indol-3-yl)-N-[(trimethylpyrazol-4-yl)methyl]acetamide
• 别名: N-methyl-2-(2,4,7-trimethyl-1H-indol-3-yl)-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 16.964771
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0577624
• LogD (pH = 7.4): 3.0598083
• Log P: 3.0598345
• 摩尔折射率: 118.557 cm^3
• 极化性: 41.093517 Å^3
• 极化表面积: 53.92 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: 1
• Log P: 2.95
• LOG S: -4.29
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 4