N-(1-{[methyl(oxolan-3-yl)carbamoyl]methyl}-1H-pyrazol-4-yl)-3-phenoxypropanamide

• ChemBase编号: 550715
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: n1(ncc(c1)NC(=O)CCOc1ccccc1)CC(=O)N(C1CCOC1)C
• Canonical SMILES: O=C(Nc1cnn(c1)CC(=O)N(C1COCC1)C)CCOc1ccccc1
• InChI: InChI=1S/C19H24N4O4/c1-22(16-7-9-26-14-16)19(25)13-23-12-15(11-20-23)21-18(24)8-10-27-17-5-3-2-4-6-17/h2-6,11-12,16H,7-10,13-14H2,1H3,(H,21,24)
• InChIKey: KYFHLZIATAUSDH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.771688
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4123344
• LogD (pH = 7.4): 0.412334
• Log P: 0.41235173
• 摩尔折射率: 111.7962 cm^3
• 极化性: 38.23746 Å^3
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.48
• LOG S: -2.97
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 8