3-phenoxy-N-[1-({[1-(thiophen-3-yl)propan-2-yl]carbamoyl}methyl)-1H-pyrazol-4-yl]propanamide

• ChemBase编号: 487899
• 分子式: C21H24N4O3S
• 平均质量: 412.50526
• 单一同位素质量: 412.15691165
• SMILES: n1(ncc(c1)NC(=O)CCOc1ccccc1)CC(=O)NC(Cc1cscc1)C
• Canonical SMILES: CC(Cc1cscc1)NC(=O)Cn1ncc(c1)NC(=O)CCOc1ccccc1
• InChI: InChI=1S/C21H24N4O3S/c1-16(11-17-8-10-29-15-17)23-21(27)14-25-13-18(12-22-25)24-20(26)7-9-28-19-5-3-2-4-6-19/h2-6,8,10,12-13,15-16H,7,9,11,14H2,1H3,(H,23,27)(H,24,26)
• InChIKey: NJPUMFLBTPAYMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-phenoxy-N-[1-({[1-(thiophen-3-yl)propan-2-yl]carbamoyl}methyl)-1H-pyrazol-4-yl]propanamide
• IUPAC传统名: 3-phenoxy-N-[1-({[1-(thiophen-3-yl)propan-2-yl]carbamoyl}methyl)pyrazol-4-yl]propanamide
• 别名: N-[1-(2-{[1-methyl-2-(3-thienyl)ethyl]amino}-2-oxoethyl)-1H-pyrazol-4-yl]-3-phenoxypropanamide

理论计算性质

JChem

• Acid pKa: 11.77127
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4975834
• LogD (pH = 7.4): 2.497583
• Log P: 2.4976006
• 摩尔折射率: 124.1816 cm^3
• 极化性: 42.81587 Å^3
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.76
• LOG S: -5.17
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 10