N-[2-(adamantan-1-yl)-2-hydroxyethyl]-3-(pyridin-4-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 685029
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(cc(n[nH]1)c1ccncc1)C(=O)NCC(C12CC3CC(C1)CC(C2)C3)O
• Canonical SMILES: OC(C12CC3CC(C2)CC(C1)C3)CNC(=O)c1[nH]nc(c1)c1ccncc1
• InChI: InChI=1S/C21H26N4O2/c26-19(21-9-13-5-14(10-21)7-15(6-13)11-21)12-23-20(27)18-8-17(24-25-18)16-1-3-22-4-2-16/h1-4,8,13-15,19,26H,5-7,9-12H2,(H,23,27)(H,24,25)
• InChIKey: DGWINLMBGMJMOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(adamantan-1-yl)-2-hydroxyethyl]-3-(pyridin-4-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-(adamantan-1-yl)-2-hydroxyethyl]-5-(pyridin-4-yl)-2H-pyrazole-3-carboxamide
• 别名: N-[2-(1-adamantyl)-2-hydroxyethyl]-3-pyridin-4-yl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.337269
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.8737346
• LogD (pH = 7.4): 1.8777252
• Log P: 1.8827052
• 摩尔折射率: 102.3523 cm^3
• 极化性: 40.55923 Å^3
• 极化表面积: 90.9 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: 4
• 质子供体: 3
• Log P: 1.69
• LOG S: -3.31
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 5