3-cyclopropaneamido-N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-4-methylbenzamide

• ChemBase编号: 703964
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(n(ncc1)C)C(NC(=O)c1cc(NC(=O)C2CC2)c(cc1)C)COC
• Canonical SMILES: COCC(c1ccnn1C)NC(=O)c1ccc(c(c1)NC(=O)C1CC1)C
• InChI: InChI=1S/C19H24N4O3/c1-12-4-5-14(10-15(12)21-18(24)13-6-7-13)19(25)22-16(11-26-3)17-8-9-20-23(17)2/h4-5,8-10,13,16H,6-7,11H2,1-3H3,(H,21,24)(H,22,25)
• InChIKey: WLLBBPDLTDEFEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropaneamido-N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-4-methylbenzamide
• IUPAC传统名: 3-cyclopropaneamido-N-[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-4-methylbenzamide
• 别名: 3-[(cyclopropylcarbonyl)amino]-N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-4-methylbenzamide

理论计算性质

JChem

• Acid pKa: 13.766136
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6635152
• LogD (pH = 7.4): 1.6636145
• Log P: 1.6636161
• 摩尔折射率: 111.4437 cm^3
• 极化性: 37.162483 Å^3
• 极化表面积: 85.25 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: 4
• 质子供体: 2
• Log P: 0.2
• LOG S: -3.28
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 7