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

• ChemBase编号: 437363
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: c1(n[nH]c(c1)Cn1nc(cc1C)C)C(=O)N(CCc1ncccc1)C
• Canonical SMILES: Cc1nn(c(c1)C)Cc1[nH]nc(c1)C(=O)N(CCc1ccccn1)C
• InChI: InChI=1S/C18H22N6O/c1-13-10-14(2)24(22-13)12-16-11-17(21-20-16)18(25)23(3)9-7-15-6-4-5-8-19-15/h4-6,8,10-11H,7,9,12H2,1-3H3,(H,20,21)
• InChIKey: CVYVLFQJUDVAPG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.145215
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1430627
• LogD (pH = 7.4): 1.1816567
• Log P: 1.1898236
• 摩尔折射率: 108.0128 cm^3
• 极化性: 35.89357 Å^3
• 极化表面积: 79.7 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: 4
• 质子供体: 1
• Log P: -0.48
• LOG S: -1.27
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 6