2-(3-acetyl-1H-indol-1-yl)-N-methyl-N-(1H-pyrazol-5-ylmethyl)butanamide

• ChemBase编号: 433567
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: n1(cc(c2c1cccc2)C(=O)C)C(C(=O)N(Cc1[nH]ncc1)C)CC
• Canonical SMILES: CCC(n1cc(c2c1cccc2)C(=O)C)C(=O)N(Cc1ccn[nH]1)C
• InChI: InChI=1S/C19H22N4O2/c1-4-17(19(25)22(3)11-14-9-10-20-21-14)23-12-16(13(2)24)15-7-5-6-8-18(15)23/h5-10,12,17H,4,11H2,1-3H3,(H,20,21)
• InChIKey: CHVACTBSPLVMHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-acetyl-1H-indol-1-yl)-N-methyl-N-(1H-pyrazol-5-ylmethyl)butanamide
• IUPAC传统名: 2-(3-acetylindol-1-yl)-N-methyl-N-(2H-pyrazol-3-ylmethyl)butanamide
• 别名: 2-(3-acetyl-1H-indol-1-yl)-N-methyl-N-(1H-pyrazol-5-ylmethyl)butanamide

理论计算性质

JChem

• Acid pKa: 12.973559
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0115237
• LogD (pH = 7.4): 2.011666
• Log P: 2.0116692
• 摩尔折射率: 97.3396 cm^3
• 极化性: 37.9305 Å^3
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.21
• LOG S: -3.55
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 6