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

• ChemBase编号: 469883
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: c1(c(cc2c(c1)CCC2)OC)CNC(=O)CCCc1c[nH]nc1
• Canonical SMILES: COc1cc2CCCc2cc1CNC(=O)CCCc1c[nH]nc1
• InChI: InChI=1S/C18H23N3O2/c1-23-17-9-15-6-3-5-14(15)8-16(17)12-19-18(22)7-2-4-13-10-20-21-11-13/h8-11H,2-7,12H2,1H3,(H,19,22)(H,20,21)
• InChIKey: XVBCXWWHFZYMBA-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]-4-(1H-pyrazol-4-yl)butanamide
• IUPAC传统名: N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4-(1H-pyrazol-4-yl)butanamide
• 别名: N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4-(1H-pyrazol-4-yl)butanamide

理论计算性质

JChem

• Acid pKa: 14.282868
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7953925
• LogD (pH = 7.4): 2.7955344
• Log P: 2.7955363
• 摩尔折射率: 90.9309 cm^3
• 极化性: 34.298565 Å^3
• 极化表面积: 67.01 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: 3
• 质子供体: 2
• Log P: 2.5
• LOG S: -3.62
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 7