N-(4-{[(propan-2-yl)[(trimethyl-1H-pyrazol-4-yl)methyl]amino]methyl}phenyl)acetamide

• ChemBase编号: 795266
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: c1(c(n(nc1C)C)C)CN(Cc1ccc(NC(=O)C)cc1)C(C)C
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CN(C(C)C)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C19H28N4O/c1-13(2)23(12-19-14(3)21-22(6)15(19)4)11-17-7-9-18(10-8-17)20-16(5)24/h7-10,13H,11-12H2,1-6H3,(H,20,24)
• InChIKey: VTOMADPLODFXLO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.355075
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.45823622
• LogD (pH = 7.4): 1.2949778
• Log P: 2.4090006
• 摩尔折射率: 111.8883 cm^3
• 极化性: 37.625237 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.15
• LOG S: -3.44
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6