5-(phenoxymethyl)-N-[1-(thiophen-3-yl)propan-2-yl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 513595
• 分子式: C18H19N3O2S
• 平均质量: 341.42736
• 单一同位素质量: 341.11979786
• SMILES: c1(n[nH]c(c1)COc1ccccc1)C(=O)NC(Cc1cscc1)C
• Canonical SMILES: CC(NC(=O)c1n[nH]c(c1)COc1ccccc1)Cc1cscc1
• InChI: InChI=1S/C18H19N3O2S/c1-13(9-14-7-8-24-12-14)19-18(22)17-10-15(20-21-17)11-23-16-5-3-2-4-6-16/h2-8,10,12-13H,9,11H2,1H3,(H,19,22)(H,20,21)
• InChIKey: YYGZWTPKOWBXRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(phenoxymethyl)-N-[1-(thiophen-3-yl)propan-2-yl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(phenoxymethyl)-N-[1-(thiophen-3-yl)propan-2-yl]-1H-pyrazole-3-carboxamide
• 别名: N-[1-methyl-2-(3-thienyl)ethyl]-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.110037
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.4344454
• LogD (pH = 7.4): 3.4263718
• Log P: 3.4345508
• 摩尔折射率: 95.194 cm^3
• 极化性: 35.864624 Å^3
• 极化表面积: 67.01 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: 3
• 质子供体: 2
• Log P: 3.57
• LOG S: -5.58
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 7