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

• ChemBase编号: 701301
• 分子式: C22H23N3O2S
• 平均质量: 393.50192
• 单一同位素质量: 393.15109799
• SMILES: c1(nn(c(c1)C)C)C(=O)NCC1Oc2c(cc(c3ccc(SC)cc3)cc2)C1
• Canonical SMILES: CSc1ccc(cc1)c1ccc2c(c1)CC(O2)CNC(=O)c1nn(c(c1)C)C
• InChI: InChI=1S/C22H23N3O2S/c1-14-10-20(24-25(14)2)22(26)23-13-18-12-17-11-16(6-9-21(17)27-18)15-4-7-19(28-3)8-5-15/h4-11,18H,12-13H2,1-3H3,(H,23,26)
• InChIKey: VYMDCLSOCYJZLP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.228402
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.0799775
• LogD (pH = 7.4): 4.0799813
• Log P: 4.079982
• 摩尔折射率: 125.1413 cm^3
• 极化性: 44.398987 Å^3
• 极化表面积: 56.15 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: 4
• 质子供体: 1
• Log P: 4.31
• LOG S: -7.38
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 4