2-(2,3-dihydro-1H-indol-1-yl)-2-oxo-N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}acetamide

• ChemBase编号: 568215
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: N1(C(=O)C(=O)NCC2(CC2)Cn2nccc2)c2c(CC1)cccc2
• Canonical SMILES: O=C(N1CCc2c1cccc2)C(=O)NCC1(CC1)Cn1cccn1
• InChI: InChI=1S/C18H20N4O2/c23-16(17(24)22-11-6-14-4-1-2-5-15(14)22)19-12-18(7-8-18)13-21-10-3-9-20-21/h1-5,9-10H,6-8,11-13H2,(H,19,23)
• InChIKey: SCWOPLAFCKIXGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1H-indol-1-yl)-2-oxo-N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}acetamide
• IUPAC传统名: 2-(2,3-dihydroindol-1-yl)-2-oxo-N-{[1-(pyrazol-1-ylmethyl)cyclopropyl]methyl}acetamide
• 别名: 2-(2,3-dihydro-1H-indol-1-yl)-2-oxo-N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 12.401533
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2885936
• LogD (pH = 7.4): 1.2887228
• Log P: 1.2887282
• 摩尔折射率: 100.6752 cm^3
• 极化性: 34.258827 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.05
• LOG S: -2.46
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5