3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-({5-[4-(methylsulfanyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)propanamide

• ChemBase编号: 864835
• 分子式: C24H27N3O2S
• 平均质量: 421.55508
• 单一同位素质量: 421.18239812
• SMILES: n1(nc(cc1C)C)CCC(=O)NCC1Oc2c(cc(c3ccc(SC)cc3)cc2)C1
• Canonical SMILES: CSc1ccc(cc1)c1ccc2c(c1)CC(O2)CNC(=O)CCn1nc(cc1C)C
• InChI: InChI=1S/C24H27N3O2S/c1-16-12-17(2)27(26-16)11-10-24(28)25-15-21-14-20-13-19(6-9-23(20)29-21)18-4-7-22(30-3)8-5-18/h4-9,12-13,21H,10-11,14-15H2,1-3H3,(H,25,28)
• InChIKey: RBMFFDDJZCHOBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-({5-[4-(methylsulfanyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)propanamide
• IUPAC传统名: 3-(3,5-dimethylpyrazol-1-yl)-N-({5-[4-(methylsulfanyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)propanamide
• 别名: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-({5-[4-(methylthio)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.458487
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8798838
• LogD (pH = 7.4): 3.8828762
• Log P: 3.8829145
• 摩尔折射率: 133.6326 cm^3
• 极化性: 48.29962 Å^3
• 极化表面积: 56.15 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: 4
• 质子供体: 1
• Log P: 4.74
• LOG S: -7.35
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 6