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

• ChemBase编号: 571617
• 分子式: C16H18N6O
• 平均质量: 310.35372
• 单一同位素质量: 310.15420923
• SMILES: c1(cc(n[nH]1)c1ccncc1)C(=O)NCCn1nc(cc1C)C
• Canonical SMILES: Cc1nn(c(c1)C)CCNC(=O)c1[nH]nc(c1)c1ccncc1
• InChI: InChI=1S/C16H18N6O/c1-11-9-12(2)22(21-11)8-7-18-16(23)15-10-14(19-20-15)13-3-5-17-6-4-13/h3-6,9-10H,7-8H2,1-2H3,(H,18,23)(H,19,20)
• InChIKey: GWKPAPLJTURUMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-3-(pyridin-4-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-5-(pyridin-4-yl)-2H-pyrazole-3-carboxamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-3-pyridin-4-yl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.338148
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6357129
• LogD (pH = 7.4): 0.64265513
• Log P: 0.647663
• 摩尔折射率: 98.9389 cm^3
• 极化性: 33.636314 Å^3
• 极化表面积: 88.49 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: 2
• Log P: 0.13
• LOG S: -2.88
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 5