{[3-(3-chlorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}(2,3-dihydro-1-benzofuran-2-ylmethyl)methylamine

• ChemBase编号: 485772
• 分子式: C21H22ClN3O
• 平均质量: 367.87188
• 单一同位素质量: 367.14514002
• SMILES: c1(c(nn(c1)C)c1cc(Cl)ccc1)CN(CC1Oc2c(C1)cccc2)C
• Canonical SMILES: CN(Cc1cn(nc1c1cccc(c1)Cl)C)CC1Cc2c(O1)cccc2
• InChI: InChI=1S/C21H22ClN3O/c1-24(14-19-11-15-6-3-4-9-20(15)26-19)12-17-13-25(2)23-21(17)16-7-5-8-18(22)10-16/h3-10,13,19H,11-12,14H2,1-2H3
• InChIKey: HTZJZNRAVQERNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(3-chlorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}(2,3-dihydro-1-benzofuran-2-ylmethyl)methylamine
• IUPAC传统名: {[3-(3-chlorophenyl)-1-methylpyrazol-4-yl]methyl}(2,3-dihydro-1-benzofuran-2-ylmethyl)methylamine
• 别名: 1-[3-(3-chlorophenyl)-1-methyl-1H-pyrazol-4-yl]-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7612039
• LogD (pH = 7.4): 3.489856
• Log P: 4.723328
• 摩尔折射率: 116.6051 cm^3
• 极化性: 41.92088 Å^3
• 极化表面积: 30.29 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: 0
• Log P: 4.73
• LOG S: -4.22
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 5