N-(4-chloro-3-methylphenyl)-2-{[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]amino}acetamide

• ChemBase编号: 404348
• 分子式: C16H21ClN4O2
• 平均质量: 336.81654
• 单一同位素质量: 336.13530361
• SMILES: c1(n(ncc1)C)C(NCC(=O)Nc1cc(c(cc1)Cl)C)COC
• Canonical SMILES: COCC(c1ccnn1C)NCC(=O)Nc1ccc(c(c1)C)Cl
• InChI: InChI=1S/C16H21ClN4O2/c1-11-8-12(4-5-13(11)17)20-16(22)9-18-14(10-23-3)15-6-7-19-21(15)2/h4-8,14,18H,9-10H2,1-3H3,(H,20,22)
• InChIKey: SPXNGGVZKBHQDH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.474696
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6737821
• LogD (pH = 7.4): 1.8383648
• Log P: 1.9219986
• 摩尔折射率: 103.0085 cm^3
• 极化性: 34.762062 Å^3
• 极化表面积: 68.18 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: 2
• Log P: 1.87
• LOG S: -3.25
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 7