N-[1-({[2-methoxy-2-(thiophen-2-yl)ethyl]carbamoyl}methyl)-1H-pyrazol-4-yl]-3-phenoxypropanamide

• ChemBase编号: 511792
• 分子式: C21H24N4O4S
• 平均质量: 428.50466
• 单一同位素质量: 428.15182627
• SMILES: n1(ncc(c1)NC(=O)CCOc1ccccc1)CC(=O)NCC(c1sccc1)OC
• Canonical SMILES: COC(c1cccs1)CNC(=O)Cn1ncc(c1)NC(=O)CCOc1ccccc1
• InChI: InChI=1S/C21H24N4O4S/c1-28-18(19-8-5-11-30-19)13-22-21(27)15-25-14-16(12-23-25)24-20(26)9-10-29-17-6-3-2-4-7-17/h2-8,11-12,14,18H,9-10,13,15H2,1H3,(H,22,27)(H,24,26)
• InChIKey: OSASLDCRTCFAHE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.771125
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9375781
• LogD (pH = 7.4): 1.9375776
• Log P: 1.9375954
• 摩尔折射率: 125.5056 cm^3
• 极化性: 43.536247 Å^3
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.4
• LOG S: -4.96
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 10