2-(adamantan-1-yl)-N-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]acetamide

• ChemBase编号: 435831
• 分子式: C19H30N4O
• 平均质量: 330.4677
• 单一同位素质量: 330.2419616
• SMILES: n1c(n(nc1C)CCCNC(=O)CC12CC3CC(C1)CC(C2)C3)C
• Canonical SMILES: O=C(CC12CC3CC(C2)CC(C1)C3)NCCCn1nc(nc1C)C
• InChI: InChI=1S/C19H30N4O/c1-13-21-14(2)23(22-13)5-3-4-20-18(24)12-19-9-15-6-16(10-19)8-17(7-15)11-19/h15-17H,3-12H2,1-2H3,(H,20,24)
• InChIKey: FZHIKUGOHKFHJM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.737969
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0551498
• LogD (pH = 7.4): 2.0560908
• Log P: 2.0561028
• 摩尔折射率: 105.7534 cm^3
• 极化性: 36.42644 Å^3
• 极化表面积: 59.81 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: 3
• 质子供体: 1
• Log P: 2.32
• LOG S: -3.59
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6