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

• ChemBase编号: 443332
• 分子式: C17H17N3OS
• 平均质量: 311.40138
• 单一同位素质量: 311.10923318
• SMILES: n1(nccc1)Cc1cc(C(=O)NCc2c(ccs2)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)Cn1cccn1)NCc1sccc1C
• InChI: InChI=1S/C17H17N3OS/c1-13-6-9-22-16(13)11-18-17(21)15-5-2-4-14(10-15)12-20-8-3-7-19-20/h2-10H,11-12H2,1H3,(H,18,21)
• InChIKey: LVPNDYFJDCLPFK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.773977
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3505478
• LogD (pH = 7.4): 3.3506696
• Log P: 3.3506713
• 摩尔折射率: 100.0928 cm^3
• 极化性: 33.16468 Å^3
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.81
• LOG S: -3.87
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5