5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-[2-(morpholin-4-yl)ethyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 655988
• 分子式: C16H24N6O2
• 平均质量: 332.40076
• 单一同位素质量: 332.19607404
• SMILES: n1(nc(cc1C)C)Cc1cc(n[nH]1)C(=O)NCCN1CCOCC1
• Canonical SMILES: Cc1nn(c(c1)C)Cc1[nH]nc(c1)C(=O)NCCN1CCOCC1
• InChI: InChI=1S/C16H24N6O2/c1-12-9-13(2)22(20-12)11-14-10-15(19-18-14)16(23)17-3-4-21-5-7-24-8-6-21/h9-10H,3-8,11H2,1-2H3,(H,17,23)(H,18,19)
• InChIKey: DWSHNOKTSOTKCS-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-(morpholin-4-yl)ethyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[2-(morpholin-4-yl)ethyl]-1H-pyrazole-3-carboxamide
• 别名: 5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-[2-(4-morpholinyl)ethyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.248359
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5640616
• LogD (pH = 7.4): -0.1255811
• Log P: -0.058993645
• 摩尔折射率: 103.5768 cm^3
• 极化性: 34.247757 Å^3
• 极化表面积: 88.07 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: 6
• 质子供体: 2
• Log P: 0.64
• LOG S: -3.31
• 极化表面积: 88.07 Å^2
• 可自由旋转的化学键: 6