N-[4-({[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]carbamoyl}methoxy)phenyl]propanamide

• ChemBase编号: 313382
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: c1([nH]nc(c1)CNC(=O)COc1ccc(NC(=O)CC)cc1)C1CC1
• Canonical SMILES: CCC(=O)Nc1ccc(cc1)OCC(=O)NCc1n[nH]c(c1)C1CC1
• InChI: InChI=1S/C18H22N4O3/c1-2-17(23)20-13-5-7-15(8-6-13)25-11-18(24)19-10-14-9-16(22-21-14)12-3-4-12/h5-9,12H,2-4,10-11H2,1H3,(H,19,24)(H,20,23)(H,21,22)
• InChIKey: MBMZYFIRDUBMSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-({[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]carbamoyl}methoxy)phenyl]propanamide
• IUPAC传统名: N-[4-({[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]carbamoyl}methoxy)phenyl]propanamide
• 别名: N-[4-(2-{[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]amino}-2-oxoethoxy)phenyl]propanamide

理论计算性质

JChem

• Acid pKa: 12.756985
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.3818748
• LogD (pH = 7.4): 1.3819939
• Log P: 1.3819971
• 摩尔折射率: 94.9355 cm^3
• 极化性: 35.599804 Å^3
• 极化表面积: 96.11 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: 4
• 质子供体: 3
• Log P: 1.22
• LOG S: -2.74
• 极化表面积: 96.11 Å^2
• 可自由旋转的化学键: 8