2,6-dimethyl-4-({[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]amino}methyl)phenyl acetate

• ChemBase编号: 424347
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: n1[nH]c(cc1C)CC(NCc1cc(c(c(c1)C)OC(=O)C)C)C
• Canonical SMILES: CC(Cc1[nH]nc(c1)C)NCc1cc(C)c(c(c1)C)OC(=O)C
• InChI: InChI=1S/C18H25N3O2/c1-11-6-16(7-12(2)18(11)23-15(5)22)10-19-13(3)8-17-9-14(4)20-21-17/h6-7,9,13,19H,8,10H2,1-5H3,(H,20,21)
• InChIKey: SMWHWFMSRGVECU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-4-({[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]amino}methyl)phenyl acetate
• IUPAC传统名: 2,6-dimethyl-4-({[1-(5-methyl-2H-pyrazol-3-yl)propan-2-yl]amino}methyl)phenyl acetate
• 别名: 2,6-dimethyl-4-({[1-methyl-2-(3-methyl-1H-pyrazol-5-yl)ethyl]amino}methyl)phenyl acetate

理论计算性质

JChem

• Acid pKa: 15.189012
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.4724167
• LogD (pH = 7.4): 0.5030835
• Log P: 2.7222617
• 摩尔折射率: 92.574 cm^3
• 极化性: 35.25712 Å^3
• 极化表面积: 67.01 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: 2.4
• LOG S: -2.54
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 7