N,N-dimethyl-2-{[3-(1H-1,2,4-triazol-1-yl)adamantan-1-yl]formamido}propanamide

• ChemBase编号: 750850
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: C12(n3ncnc3)CC3(C(=O)NC(C(=O)N(C)C)C)CC(C2)CC(C1)C3
• Canonical SMILES: O=C(C(NC(=O)C12CC3CC(C1)CC(C2)(C3)n1cncn1)C)N(C)C
• InChI: InChI=1S/C18H27N5O2/c1-12(15(24)22(2)3)21-16(25)17-5-13-4-14(6-17)8-18(7-13,9-17)23-11-19-10-20-23/h10-14H,4-9H2,1-3H3,(H,21,25)
• InChIKey: NJWDCCFWAVSNPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-{[3-(1H-1,2,4-triazol-1-yl)adamantan-1-yl]formamido}propanamide
• IUPAC传统名: N,N-dimethyl-2-{[3-(1,2,4-triazol-1-yl)adamantan-1-yl]formamido}propanamide
• 别名: N-[2-(dimethylamino)-1-methyl-2-oxoethyl]-3-(1H-1,2,4-triazol-1-yl)adamantane-1-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 12.525147
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.401408
• LogD (pH = 7.4): 0.4016173
• Log P: 0.4016229
• 摩尔折射率: 104.8576 cm^3
• 极化性: 35.988754 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.15
• LOG S: -2.9
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4