N-[2-(1H-indol-1-yl)ethyl]-N-methyl-4-(1H-pyrazol-4-yl)butanamide

• ChemBase编号: 477606
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: n1(ccc2c1cccc2)CCN(C(=O)CCCc1c[nH]nc1)C
• Canonical SMILES: O=C(N(CCn1ccc2c1cccc2)C)CCCc1c[nH]nc1
• InChI: InChI=1S/C18H22N4O/c1-21(18(23)8-4-5-15-13-19-20-14-15)11-12-22-10-9-16-6-2-3-7-17(16)22/h2-3,6-7,9-10,13-14H,4-5,8,11-12H2,1H3,(H,19,20)
• InChIKey: ZVDAKRKLRBIXAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-indol-1-yl)ethyl]-N-methyl-4-(1H-pyrazol-4-yl)butanamide
• IUPAC传统名: N-[2-(indol-1-yl)ethyl]-N-methyl-4-(1H-pyrazol-4-yl)butanamide
• 别名: N-[2-(1H-indol-1-yl)ethyl]-N-methyl-4-(1H-pyrazol-4-yl)butanamide

理论计算性质

JChem

• Acid pKa: 14.3182
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5687401
• LogD (pH = 7.4): 2.568882
• Log P: 2.568884
• 摩尔折射率: 91.9428 cm^3
• 极化性: 36.047913 Å^3
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.45
• LOG S: -3.56
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 7