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

• ChemBase编号: 587915
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: c1(c([nH]c2c1c(ccc2C)C)C)CC(=O)N(Cc1n[nH]cc1)C
• Canonical SMILES: CN(C(=O)Cc1c(C)[nH]c2c1c(C)ccc2C)Cc1cc[nH]n1
• InChI: InChI=1S/C18H22N4O/c1-11-5-6-12(2)18-17(11)15(13(3)20-18)9-16(23)22(4)10-14-7-8-19-21-14/h5-8,20H,9-10H2,1-4H3,(H,19,21)
• InChIKey: VDOIMEODYDCYOF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.184809
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.6866403
• LogD (pH = 7.4): 2.686698
• Log P: 2.6866987
• 摩尔折射率: 93.0776 cm^3
• 极化性: 35.80468 Å^3
• 极化表面积: 64.78 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: 2.18
• LOG S: -3.33
• 极化表面积: 64.78 Å^2
• 可自由旋转的化学键: 4