N-methyl-N-[2-(2-methyl-1H-indol-1-yl)ethyl]-2-(1H-pyrazol-1-yl)butanamide

• ChemBase编号: 779351
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: n1(c(cc2c1cccc2)C)CCN(C(=O)C(n1nccc1)CC)C
• Canonical SMILES: CCC(C(=O)N(CCn1c(C)cc2c1cccc2)C)n1cccn1
• InChI: InChI=1S/C19H24N4O/c1-4-17(23-11-7-10-20-23)19(24)21(3)12-13-22-15(2)14-16-8-5-6-9-18(16)22/h5-11,14,17H,4,12-13H2,1-3H3
• InChIKey: GKPGPUJHPBSJCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(2-methyl-1H-indol-1-yl)ethyl]-2-(1H-pyrazol-1-yl)butanamide
• IUPAC传统名: N-methyl-N-[2-(2-methylindol-1-yl)ethyl]-2-(pyrazol-1-yl)butanamide
• 别名: N-methyl-N-[2-(2-methyl-1H-indol-1-yl)ethyl]-2-(1H-pyrazol-1-yl)butanamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.934401
• LogD (pH = 7.4): 2.9345043
• Log P: 2.9345057
• 摩尔折射率: 106.9014 cm^3
• 极化性: 37.81252 Å^3
• 极化表面积: 43.06 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: 2
• 质子供体: 0
• Log P: 3.16
• LOG S: -4.26
• 极化表面积: 43.06 Å^2
• 可自由旋转的化学键: 6