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

• ChemBase编号: 742882
• 分子式: C24H28N4O2
• 平均质量: 404.50472
• 单一同位素质量: 404.22122616
• SMILES: n1(nc(c(c1C)CC(=O)N(Cc1ncccc1)CC1OCCC1)C)c1ccccc1
• Canonical SMILES: O=C(N(Cc1ccccn1)CC1CCCO1)Cc1c(C)nn(c1C)c1ccccc1
• InChI: InChI=1S/C24H28N4O2/c1-18-23(19(2)28(26-18)21-10-4-3-5-11-21)15-24(29)27(17-22-12-8-14-30-22)16-20-9-6-7-13-25-20/h3-7,9-11,13,22H,8,12,14-17H2,1-2H3
• InChIKey: VFFDLWZSBZWLLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)acetamide
• IUPAC传统名: 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)acetamide
• 别名: 2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-(2-pyridinylmethyl)-N-(tetrahydro-2-furanylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.656429
• LogD (pH = 7.4): 2.6747763
• Log P: 2.6750152
• 摩尔折射率: 117.2723 cm^3
• 极化性: 45.527496 Å^3
• 极化表面积: 60.25 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: 0
• Log P: 2.16
• LOG S: -2.69
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 7