N-[1-({[(2-methoxyphenyl)methyl]carbamoyl}methyl)-1H-pyrazol-4-yl]thiophene-3-carboxamide

• ChemBase编号: 401896
• 分子式: C18H18N4O3S
• 平均质量: 370.42552
• 单一同位素质量: 370.10996146
• SMILES: n1(ncc(c1)NC(=O)c1cscc1)CC(=O)NCc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CNC(=O)Cn1ncc(c1)NC(=O)c1ccsc1
• InChI: InChI=1S/C18H18N4O3S/c1-25-16-5-3-2-4-13(16)8-19-17(23)11-22-10-15(9-20-22)21-18(24)14-6-7-26-12-14/h2-7,9-10,12H,8,11H2,1H3,(H,19,23)(H,21,24)
• InChIKey: MIBIUVUYRSCKPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-({[(2-methoxyphenyl)methyl]carbamoyl}methyl)-1H-pyrazol-4-yl]thiophene-3-carboxamide
• IUPAC传统名: N-[1-({[(2-methoxyphenyl)methyl]carbamoyl}methyl)pyrazol-4-yl]thiophene-3-carboxamide
• 别名: N-(1-{2-[(2-methoxybenzyl)amino]-2-oxoethyl}-1H-pyrazol-4-yl)-3-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.209789
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7349343
• LogD (pH = 7.4): 1.7349504
• Log P: 1.7349513
• 摩尔折射率: 111.48 cm^3
• 极化性: 37.301685 Å^3
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.79
• LOG S: -4.28
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 6