N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-2-(1H-pyrazol-1-yl)butanamide

• ChemBase编号: 856520
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: n1(C(C(=O)NCc2c(cc3c(c2)CCC3)OC)CC)nccc1
• Canonical SMILES: CCC(n1cccn1)C(=O)NCc1cc2CCCc2cc1OC
• InChI: InChI=1S/C18H23N3O2/c1-3-16(21-9-5-8-20-21)18(22)19-12-15-10-13-6-4-7-14(13)11-17(15)23-2/h5,8-11,16H,3-4,6-7,12H2,1-2H3,(H,19,22)
• InChIKey: OKFJOZNTHLSKPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-2-(1H-pyrazol-1-yl)butanamide
• IUPAC传统名: N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-2-(pyrazol-1-yl)butanamide
• 别名: N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-2-(1H-pyrazol-1-yl)butanamide

理论计算性质

JChem

• Acid pKa: 14.994717
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.961492
• LogD (pH = 7.4): 2.9615953
• Log P: 2.9615967
• 摩尔折射率: 100.7398 cm^3
• 极化性: 34.29921 Å^3
• 极化表面积: 56.15 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: 2.84
• LOG S: -3.91
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 6