2-[2-chloro-4-({methyl[1-(trimethyl-1H-pyrazol-4-yl)ethyl]amino}methyl)phenoxy]acetamide

• ChemBase编号: 842740
• 分子式: C18H25ClN4O2
• 平均质量: 364.8697
• 单一同位素质量: 364.16660374
• SMILES: c1(c(nn(c1C)C)C)C(N(Cc1cc(c(OCC(=O)N)cc1)Cl)C)C
• Canonical SMILES: NC(=O)COc1ccc(cc1Cl)CN(C(c1c(C)nn(c1C)C)C)C
• InChI: InChI=1S/C18H25ClN4O2/c1-11-18(13(3)23(5)21-11)12(2)22(4)9-14-6-7-16(15(19)8-14)25-10-17(20)24/h6-8,12H,9-10H2,1-5H3,(H2,20,24)
• InChIKey: LGKYTNSRABJWLT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.39243
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.52003914
• LogD (pH = 7.4): 1.2425206
• Log P: 1.9318963
• 摩尔折射率: 111.4515 cm^3
• 极化性: 38.36918 Å^3
• 极化表面积: 73.38 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: 1
• Log P: 2.15
• LOG S: -3.7
• 极化表面积: 73.38 Å^2
• 可自由旋转的化学键: 7