N-[2-(adamantan-1-yl)-2-hydroxyethyl]-6-(4H-1,2,4-triazol-4-yl)pyridine-3-carboxamide

• ChemBase编号: 594181
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: n1(c2ncc(C(=O)NCC(C34CC5CC(C3)CC(C4)C5)O)cc2)cnnc1
• Canonical SMILES: OC(C12CC3CC(C2)CC(C1)C3)CNC(=O)c1ccc(nc1)n1cnnc1
• InChI: InChI=1S/C20H25N5O2/c26-17(20-6-13-3-14(7-20)5-15(4-13)8-20)10-22-19(27)16-1-2-18(21-9-16)25-11-23-24-12-25/h1-2,9,11-15,17,26H,3-8,10H2,(H,22,27)
• InChIKey: LDKXZQFLFDQFEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(adamantan-1-yl)-2-hydroxyethyl]-6-(4H-1,2,4-triazol-4-yl)pyridine-3-carboxamide
• IUPAC传统名: N-[2-(adamantan-1-yl)-2-hydroxyethyl]-6-(1,2,4-triazol-4-yl)pyridine-3-carboxamide
• 别名: N-[2-(1-adamantyl)-2-hydroxyethyl]-6-(4H-1,2,4-triazol-4-yl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.050519
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0221972
• LogD (pH = 7.4): 1.0226095
• Log P: 1.0226147
• 摩尔折射率: 112.5013 cm^3
• 极化性: 38.360966 Å^3
• 极化表面积: 92.93 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: 5
• 质子供体: 2
• Log P: 1.85
• LOG S: -3.46
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 5