N-[(5-methylthiophen-2-yl)methyl]-3-(1H-pyrazol-4-yl)-N-(pyridin-2-ylmethyl)benzamide

• ChemBase编号: 792175
• 分子式: C22H20N4OS
• 平均质量: 388.4854
• 单一同位素质量: 388.13578228
• SMILES: N(C(=O)c1cc(c2c[nH]nc2)ccc1)(Cc1sc(cc1)C)Cc1ncccc1
• Canonical SMILES: Cc1ccc(s1)CN(C(=O)c1cccc(c1)c1cn[nH]c1)Cc1ccccn1
• InChI: InChI=1S/C22H20N4OS/c1-16-8-9-21(28-16)15-26(14-20-7-2-3-10-23-20)22(27)18-6-4-5-17(11-18)19-12-24-25-13-19/h2-13H,14-15H2,1H3,(H,24,25)
• InChIKey: BFGOIUOFCQBLKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methylthiophen-2-yl)methyl]-3-(1H-pyrazol-4-yl)-N-(pyridin-2-ylmethyl)benzamide
• IUPAC传统名: N-[(5-methylthiophen-2-yl)methyl]-3-(1H-pyrazol-4-yl)-N-(pyridin-2-ylmethyl)benzamide
• 别名: N-[(5-methyl-2-thienyl)methyl]-3-(1H-pyrazol-4-yl)-N-(pyridin-2-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.546897
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.0763936
• LogD (pH = 7.4): 4.0939074
• Log P: 4.0941353
• 摩尔折射率: 112.2457 cm^3
• 极化性: 43.301624 Å^3
• 极化表面积: 61.88 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: 2.64
• LOG S: -2.99
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6