N-tert-butyl-2-(4-{[methyl(1H-pyrazol-3-ylmethyl)amino]methyl}phenoxy)acetamide

• ChemBase编号: 702490
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: n1c(cc[nH]1)CN(Cc1ccc(OCC(=O)NC(C)(C)C)cc1)C
• Canonical SMILES: O=C(NC(C)(C)C)COc1ccc(cc1)CN(Cc1cc[nH]n1)C
• InChI: InChI=1S/C18H26N4O2/c1-18(2,3)20-17(23)13-24-16-7-5-14(6-8-16)11-22(4)12-15-9-10-19-21-15/h5-10H,11-13H2,1-4H3,(H,19,21)(H,20,23)
• InChIKey: VTLRAUKZDLOLOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-tert-butyl-2-(4-{[methyl(1H-pyrazol-3-ylmethyl)amino]methyl}phenoxy)acetamide
• IUPAC传统名: N-tert-butyl-2-(4-{[methyl(1H-pyrazol-3-ylmethyl)amino]methyl}phenoxy)acetamide
• 别名: N-(tert-butyl)-2-(4-{[methyl(1H-pyrazol-3-ylmethyl)amino]methyl}phenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 14.116041
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.3106794
• LogD (pH = 7.4): 1.6715076
• Log P: 1.8157767
• 摩尔折射率: 95.4508 cm^3
• 极化性: 36.70828 Å^3
• 极化表面积: 70.25 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: 1.98
• LOG S: -3.3
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 8