2-(1H-indazol-3-yl)-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}acetamide

• ChemBase编号: 625382
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: n1c(CC(=O)NCC2CN(CC(C)C)CC2)c2c([nH]1)cccc2
• Canonical SMILES: CC(CN1CCC(C1)CNC(=O)Cc1n[nH]c2c1cccc2)C
• InChI: InChI=1S/C18H26N4O/c1-13(2)11-22-8-7-14(12-22)10-19-18(23)9-17-15-5-3-4-6-16(15)20-21-17/h3-6,13-14H,7-12H2,1-2H3,(H,19,23)(H,20,21)
• InChIKey: YFFBRPNMCIJSHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-indazol-3-yl)-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}acetamide
• IUPAC传统名: 2-(1H-indazol-3-yl)-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}acetamide
• 别名: 2-(1H-indazol-3-yl)-N-[(1-isobutylpyrrolidin-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.719411
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.3874165
• LogD (pH = 7.4): -0.41956466
• Log P: 1.9552121
• 摩尔折射率: 93.0411 cm^3
• 极化性: 36.920185 Å^3
• 极化表面积: 61.02 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: 2
• Log P: 1.98
• LOG S: -3.18
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6