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

• ChemBase编号: 346627
• 分子式: C16H23N5O2
• 平均质量: 317.38612
• 单一同位素质量: 317.185175
• SMILES: n1(nc(cc1C)C)Cc1cc(n[nH]1)C(=O)NCC1OCCCC1
• Canonical SMILES: Cc1nn(c(c1)C)Cc1[nH]nc(c1)C(=O)NCC1CCCCO1
• InChI: InChI=1S/C16H23N5O2/c1-11-7-12(2)21(20-11)10-13-8-15(19-18-13)16(22)17-9-14-5-3-4-6-23-14/h7-8,14H,3-6,9-10H2,1-2H3,(H,17,22)(H,18,19)
• InChIKey: ICUSDJZXUOUSIA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.242356
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0005659
• LogD (pH = 7.4): 0.94717795
• Log P: 1.00402
• 摩尔折射率: 99.3389 cm^3
• 极化性: 32.718273 Å^3
• 极化表面积: 84.83 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: 1.32
• LOG S: -5.29
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 5