2-{[(2-chlorophenyl)methyl]sulfanyl}-N-cyclopropyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]acetamide

• ChemBase编号: 621981
• 分子式: C17H20ClN3OS
• 平均质量: 349.8782
• 单一同位素质量: 349.10156096
• SMILES: c1(cn(nc1)C)CN(C1CC1)C(=O)CSCc1c(Cl)cccc1
• Canonical SMILES: O=C(N(C1CC1)Cc1cnn(c1)C)CSCc1ccccc1Cl
• InChI: InChI=1S/C17H20ClN3OS/c1-20-9-13(8-19-20)10-21(15-6-7-15)17(22)12-23-11-14-4-2-3-5-16(14)18/h2-5,8-9,15H,6-7,10-12H2,1H3
• InChIKey: IEXXHOBORNZRHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(2-chlorophenyl)methyl]sulfanyl}-N-cyclopropyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]acetamide
• IUPAC传统名: 2-{[(2-chlorophenyl)methyl]sulfanyl}-N-cyclopropyl-N-[(1-methylpyrazol-4-yl)methyl]acetamide
• 别名: 2-[(2-chlorobenzyl)thio]-N-cyclopropyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]acetamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.8731956
• LogD (pH = 7.4): 2.873275
• Log P: 2.873276
• 摩尔折射率: 106.9333 cm^3
• 极化性: 36.795673 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 2.84
• LOG S: -4.18
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 7