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

• ChemBase编号: 606608
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c1(C(C(=O)N(C2CC2)Cc2cn(nc2)c2ccccc2)N)c([nH]nc1C)C
• Canonical SMILES: O=C(C(c1c(C)n[nH]c1C)N)N(C1CC1)Cc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C20H24N6O/c1-13-18(14(2)24-23-13)19(21)20(27)25(16-8-9-16)11-15-10-22-26(12-15)17-6-4-3-5-7-17/h3-7,10,12,16,19H,8-9,11,21H2,1-2H3,(H,23,24)
• InChIKey: GKFNNVJUIGASDP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.927889
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.51329297
• LogD (pH = 7.4): 1.051217
• Log P: 1.340335
• 摩尔折射率: 105.591 cm^3
• 极化性: 40.378284 Å^3
• 极化表面积: 92.83 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: 4
• 质子供体: 2
• Log P: 1.53
• LOG S: -3.16
• 极化表面积: 92.83 Å^2
• 可自由旋转的化学键: 6