5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-[2-(oxan-2-yl)ethyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 521732
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: n1(nc(cc1C)C)Cc1cc(n[nH]1)C(=O)NCCC1OCCCC1
• Canonical SMILES: Cc1nn(c(c1)C)Cc1[nH]nc(c1)C(=O)NCCC1CCCCO1
• InChI: InChI=1S/C17H25N5O2/c1-12-9-13(2)22(21-12)11-14-10-16(20-19-14)17(23)18-7-6-15-5-3-4-8-24-15/h9-10,15H,3-8,11H2,1-2H3,(H,18,23)(H,19,20)
• InChIKey: SABGDNPONDWNTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-[2-(oxan-2-yl)ethyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[2-(oxan-2-yl)ethyl]-1H-pyrazole-3-carboxamide
• 别名: 5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-[2-(tetrahydro-2H-pyran-2-yl)ethyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.253511
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.060545
• LogD (pH = 7.4): 1.0084854
• Log P: 1.0639797
• 摩尔折射率: 104.2043 cm^3
• 极化性: 34.551968 Å^3
• 极化表面积: 84.83 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: 5
• 质子供体: 2
• Log P: 1.56
• LOG S: -5.75
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 6