N-(adamantan-1-ylmethyl)-N-(2-hydroxyethyl)-1-(propan-2-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 542970
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: c1(C(=O)N(CC23CC4CC(C2)CC(C3)C4)CCO)cn(nc1)C(C)C
• Canonical SMILES: OCCN(C(=O)c1cnn(c1)C(C)C)CC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C20H31N3O2/c1-14(2)23-12-18(11-21-23)19(25)22(3-4-24)13-20-8-15-5-16(9-20)7-17(6-15)10-20/h11-12,14-17,24H,3-10,13H2,1-2H3
• InChIKey: JTZVZOAHUXQBFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(adamantan-1-ylmethyl)-N-(2-hydroxyethyl)-1-(propan-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-(adamantan-1-ylmethyl)-N-(2-hydroxyethyl)-1-isopropylpyrazole-4-carboxamide
• 别名: N-(1-adamantylmethyl)-N-(2-hydroxyethyl)-1-isopropyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.573609
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2082567
• LogD (pH = 7.4): 2.2082686
• Log P: 2.208269
• 摩尔折射率: 109.4774 cm^3
• 极化性: 37.798122 Å^3
• 极化表面积: 58.36 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: 2.47
• LOG S: -3.83
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6