N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-{[(3-methylthiophen-2-yl)methyl]amino}benzamide

• ChemBase编号: 768863
• 分子式: C19H22N4OS
• 平均质量: 354.46918
• 单一同位素质量: 354.15143234
• SMILES: c1(c([nH]nc1C)C)CNC(=O)c1c(NCc2c(ccs2)C)cccc1
• Canonical SMILES: O=C(c1ccccc1NCc1sccc1C)NCc1c(C)n[nH]c1C
• InChI: InChI=1S/C19H22N4OS/c1-12-8-9-25-18(12)11-20-17-7-5-4-6-15(17)19(24)21-10-16-13(2)22-23-14(16)3/h4-9,20H,10-11H2,1-3H3,(H,21,24)(H,22,23)
• InChIKey: HLKGERABRPBHQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-{[(3-methylthiophen-2-yl)methyl]amino}benzamide
• IUPAC传统名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-{[(3-methylthiophen-2-yl)methyl]amino}benzamide
• 别名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-{[(3-methyl-2-thienyl)methyl]amino}benzamide

理论计算性质

JChem

• Acid pKa: 14.825205
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.6778164
• LogD (pH = 7.4): 3.6806684
• Log P: 3.6807048
• 摩尔折射率: 104.8118 cm^3
• 极化性: 37.911785 Å^3
• 极化表面积: 69.81 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: 3
• Log P: 3.61
• LOG S: -4.87
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 6