2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]acetamide

• ChemBase编号: 566567
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: c1(c([nH]nc1C)C)CC(=O)NCc1c(cc2c(c1)CCC2)OC
• Canonical SMILES: COc1cc2CCCc2cc1CNC(=O)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C18H23N3O2/c1-11-16(12(2)21-20-11)9-18(22)19-10-15-7-13-5-4-6-14(13)8-17(15)23-3/h7-8H,4-6,9-10H2,1-3H3,(H,19,22)(H,20,21)
• InChIKey: YKWNCZJUBMDUMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]acetamide
• IUPAC传统名: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]acetamide
• 别名: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.897957
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2342517
• LogD (pH = 7.4): 2.2372916
• Log P: 2.2373304
• 摩尔折射率: 91.4701 cm^3
• 极化性: 34.13933 Å^3
• 极化表面积: 67.01 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: 2
• Log P: 2.42
• LOG S: -3.55
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 5