2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(2-phenylethyl)-N-(pyridin-2-ylmethyl)acetamide

• ChemBase编号: 381271
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c1(C(C(=O)N(Cc2ncccc2)CCc2ccccc2)N)c([nH]nc1C)C
• Canonical SMILES: O=C(C(c1c(C)[nH]nc1C)N)N(Cc1ccccn1)CCc1ccccc1
• InChI: InChI=1S/C21H25N5O/c1-15-19(16(2)25-24-15)20(22)21(27)26(14-18-10-6-7-12-23-18)13-11-17-8-4-3-5-9-17/h3-10,12,20H,11,13-14,22H2,1-2H3,(H,24,25)
• InChIKey: RMRIIZFJRGIZOZ-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-(2-phenylethyl)-N-(pyridin-2-ylmethyl)acetamide
• IUPAC传统名: 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(2-phenylethyl)-N-(pyridin-2-ylmethyl)acetamide
• 别名: 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(2-phenylethyl)-N-(pyridin-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.92789
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.20565966
• LogD (pH = 7.4): 1.3763999
• Log P: 1.6658858
• 摩尔折射率: 106.7066 cm^3
• 极化性: 40.88834 Å^3
• 极化表面积: 87.9 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: 2.0
• LOG S: -2.26
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 7