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

• ChemBase编号: 521325
• 分子式: C19H29N3O
• 平均质量: 315.45306
• 单一同位素质量: 315.23106256
• SMILES: n1[nH]c(c(c1C)CCNC(=O)CC12CC3CC(C1)CC(C2)C3)C
• Canonical SMILES: O=C(CC12CC3CC(C2)CC(C1)C3)NCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C19H29N3O/c1-12-17(13(2)22-21-12)3-4-20-18(23)11-19-8-14-5-15(9-19)7-16(6-14)10-19/h14-16H,3-11H2,1-2H3,(H,20,23)(H,21,22)
• InChIKey: VIFZSOKFNXRZFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(adamantan-1-yl)-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]acetamide
• IUPAC传统名: 2-(adamantan-1-yl)-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]acetamide
• 别名: 2-(1-adamantyl)-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.103627
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.3740003
• LogD (pH = 7.4): 2.377351
• Log P: 2.377394
• 摩尔折射率: 92.4526 cm^3
• 极化性: 35.46118 Å^3
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.6
• LOG S: -3.72
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 5