N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-[(thiophen-2-ylmethyl)amino]benzamide

• ChemBase编号: 556165
• 分子式: C18H20N4OS
• 平均质量: 340.4426
• 单一同位素质量: 340.13578228
• SMILES: c1(c([nH]nc1C)C)CNC(=O)c1cc(NCc2sccc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)NCc1cccs1)NCc1c(C)n[nH]c1C
• InChI: InChI=1S/C18H20N4OS/c1-12-17(13(2)22-21-12)11-20-18(23)14-5-3-6-15(9-14)19-10-16-7-4-8-24-16/h3-9,19H,10-11H2,1-2H3,(H,20,23)(H,21,22)
• InChIKey: KIDSDSJQPRSZFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-[(thiophen-2-ylmethyl)amino]benzamide
• IUPAC传统名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-[(thiophen-2-ylmethyl)amino]benzamide
• 别名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-[(2-thienylmethyl)amino]benzamide

理论计算性质

JChem

• Acid pKa: 14.717176
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.5136037
• LogD (pH = 7.4): 2.517237
• Log P: 2.5172834
• 摩尔折射率: 99.7706 cm^3
• 极化性: 36.15465 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: 2.77
• LOG S: -4.04
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 6