2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-{[1-(phenoxymethyl)cyclopropyl]methyl}acetamide

• ChemBase编号: 632372
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1(c([nH]nc1C)C)C(C(=O)NCC1(CC1)COc1ccccc1)N
• Canonical SMILES: O=C(C(c1c(C)n[nH]c1C)N)NCC1(COc2ccccc2)CC1
• InChI: InChI=1S/C18H24N4O2/c1-12-15(13(2)22-21-12)16(19)17(23)20-10-18(8-9-18)11-24-14-6-4-3-5-7-14/h3-7,16H,8-11,19H2,1-2H3,(H,20,23)(H,21,22)
• InChIKey: KOOXRPGZFXXWEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-{[1-(phenoxymethyl)cyclopropyl]methyl}acetamide
• IUPAC传统名: 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-{[1-(phenoxymethyl)cyclopropyl]methyl}acetamide
• 别名: 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-{[1-(phenoxymethyl)cyclopropyl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.728237
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.8081003
• LogD (pH = 7.4): 0.7597958
• Log P: 1.0527613
• 摩尔折射率: 92.8835 cm^3
• 极化性: 35.825447 Å^3
• 极化表面积: 93.03 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: 3
• Log P: 1.47
• LOG S: -2.85
• 极化表面积: 93.03 Å^2
• 可自由旋转的化学键: 7