2-[(prop-2-en-1-yl)amino]-N-(propan-2-yl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]benzamide

• ChemBase编号: 586953
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)c1c(NCC=C)cccc1)C(C)C
• Canonical SMILES: C=CCNc1ccccc1C(=O)N(C(C)C)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C20H28N4O/c1-7-12-21-19-11-9-8-10-17(19)20(25)24(14(2)3)13-18-15(4)22-23(6)16(18)5/h7-11,14,21H,1,12-13H2,2-6H3
• InChIKey: AZCXGLQYSGHANM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(prop-2-en-1-yl)amino]-N-(propan-2-yl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]benzamide
• IUPAC传统名: N-isopropyl-2-(prop-2-en-1-ylamino)-N-[(trimethylpyrazol-4-yl)methyl]benzamide
• 别名: 2-(allylamino)-N-isopropyl-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 17.921158
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3793097
• LogD (pH = 7.4): 3.381881
• Log P: 3.381914
• 摩尔折射率: 116.7109 cm^3
• 极化性: 38.63476 Å^3
• 极化表面积: 50.16 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: 2
• 质子供体: 1
• Log P: 3.01
• LOG S: -4.25
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7