2-methyl-N-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-2-(thiophen-2-ylformamido)propanamide

• ChemBase编号: 513473
• 分子式: C20H22N4O2S
• 平均质量: 382.47928
• 单一同位素质量: 382.14634696
• SMILES: C(=O)(NC(C(=O)NCc1c(Cn2nccc2)cccc1)(C)C)c1sccc1
• Canonical SMILES: O=C(c1cccs1)NC(C(=O)NCc1ccccc1Cn1cccn1)(C)C
• InChI: InChI=1S/C20H22N4O2S/c1-20(2,23-18(25)17-9-5-12-27-17)19(26)21-13-15-7-3-4-8-16(15)14-24-11-6-10-22-24/h3-12H,13-14H2,1-2H3,(H,21,26)(H,23,25)
• InChIKey: AVPFVDJFHWBSGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-2-(thiophen-2-ylformamido)propanamide
• IUPAC传统名: 2-methyl-N-{[2-(pyrazol-1-ylmethyl)phenyl]methyl}-2-(thiophen-2-ylformamido)propanamide
• 别名: N-(1,1-dimethyl-2-oxo-2-{[2-(1H-pyrazol-1-ylmethyl)benzyl]amino}ethyl)thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.186975
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7333734
• LogD (pH = 7.4): 2.733495
• Log P: 2.7334967
• 摩尔折射率: 117.0623 cm^3
• 极化性: 40.013393 Å^3
• 极化表面积: 76.02 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: 2.18
• LOG S: -3.85
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 7