N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-3-{[(4-methylphenyl)methyl]amino}benzamide

• ChemBase编号: 699085
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: C(=O)(N(Cc1n[nH]c(c1)C)C)c1cc(NCc2ccc(cc2)C)ccc1
• Canonical SMILES: Cc1ccc(cc1)CNc1cccc(c1)C(=O)N(Cc1n[nH]c(c1)C)C
• InChI: InChI=1S/C21H24N4O/c1-15-7-9-17(10-8-15)13-22-19-6-4-5-18(12-19)21(26)25(3)14-20-11-16(2)23-24-20/h4-12,22H,13-14H2,1-3H3,(H,23,24)
• InChIKey: VVBUWXZWWMIVLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-3-{[(4-methylphenyl)methyl]amino}benzamide
• IUPAC传统名: N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-3-{[(4-methylphenyl)methyl]amino}benzamide
• 别名: N-methyl-3-[(4-methylbenzyl)amino]-N-[(5-methyl-1H-pyrazol-3-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.482862
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2896252
• LogD (pH = 7.4): 3.2915761
• Log P: 3.2916012
• 摩尔折射率: 107.7049 cm^3
• 极化性: 39.346497 Å^3
• 极化表面积: 61.02 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: 2
• 质子供体: 2
• Log P: 3.16
• LOG S: -4.44
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6