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

• ChemBase编号: 572567
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: n1[nH]c(c(c1C)CCNC(=O)c1cc(NC(=O)C2CC2)c(cc1)C)C
• Canonical SMILES: O=C(c1ccc(c(c1)NC(=O)C1CC1)C)NCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C19H24N4O2/c1-11-4-5-15(10-17(11)21-19(25)14-6-7-14)18(24)20-9-8-16-12(2)22-23-13(16)3/h4-5,10,14H,6-9H2,1-3H3,(H,20,24)(H,21,25)(H,22,23)
• InChIKey: YEWPLFLLSPROII-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.748107
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.2233465
• LogD (pH = 7.4): 2.226697
• Log P: 2.22674
• 摩尔折射率: 100.1327 cm^3
• 极化性: 36.374763 Å^3
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 0.78
• LOG S: -2.35
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 6