2-[2-chloro-4-({[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl](methyl)amino}methyl)phenoxy]acetamide

• ChemBase编号: 515203
• 分子式: C17H23ClN4O2
• 平均质量: 350.84312
• 单一同位素质量: 350.15095368
• SMILES: c1(c([nH]nc1C)C)CCN(Cc1cc(c(OCC(=O)N)cc1)Cl)C
• Canonical SMILES: NC(=O)COc1ccc(cc1Cl)CN(CCc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C17H23ClN4O2/c1-11-14(12(2)21-20-11)6-7-22(3)9-13-4-5-16(15(18)8-13)24-10-17(19)23/h4-5,8H,6-7,9-10H2,1-3H3,(H2,19,23)(H,20,21)
• InChIKey: HEPWSIIXVYYRFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-chloro-4-({[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl](methyl)amino}methyl)phenoxy]acetamide
• IUPAC传统名: 2-[2-chloro-4-({[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl](methyl)amino}methyl)phenoxy]acetamide
• 别名: 2-(2-chloro-4-{[[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl](methyl)amino]methyl}phenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 14.386854
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4553558
• LogD (pH = 7.4): 0.1919083
• Log P: 1.6803066
• 摩尔折射率: 96.5717 cm^3
• 极化性: 36.538788 Å^3
• 极化表面积: 84.24 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.19
• LOG S: -3.63
• 极化表面积: 84.24 Å^2
• 可自由旋转的化学键: 8