N-cyclopropyl-5-{1-[(4-methoxyphenyl)methyl]-1H-pyrazol-4-yl}thiophene-2-carboxamide

• ChemBase编号: 665953
• 分子式: C19H19N3O2S
• 平均质量: 353.43806
• 单一同位素质量: 353.11979786
• SMILES: c1(c2sc(C(=O)NC3CC3)cc2)cn(nc1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Cn1ncc(c1)c1ccc(s1)C(=O)NC1CC1
• InChI: InChI=1S/C19H19N3O2S/c1-24-16-6-2-13(3-7-16)11-22-12-14(10-20-22)17-8-9-18(25-17)19(23)21-15-4-5-15/h2-3,6-10,12,15H,4-5,11H2,1H3,(H,21,23)
• InChIKey: MUYVZVSZMVIGJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-5-{1-[(4-methoxyphenyl)methyl]-1H-pyrazol-4-yl}thiophene-2-carboxamide
• IUPAC传统名: N-cyclopropyl-5-{1-[(4-methoxyphenyl)methyl]pyrazol-4-yl}thiophene-2-carboxamide
• 别名: N-cyclopropyl-5-[1-(4-methoxybenzyl)-1H-pyrazol-4-yl]thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.380482
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0645638
• LogD (pH = 7.4): 3.064601
• Log P: 3.0646014
• 摩尔折射率: 109.0337 cm^3
• 极化性: 38.26316 Å^3
• 极化表面积: 56.15 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: 2.65
• LOG S: -4.04
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 6