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

• ChemBase编号: 519129
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: c1(c(nn(c1C)C)C)C(N(C(=O)c1cc(n[nH]1)c1ncccc1)C)C
• Canonical SMILES: CN(C(c1c(C)nn(c1C)C)C)C(=O)c1[nH]nc(c1)c1ccccn1
• InChI: InChI=1S/C18H22N6O/c1-11-17(13(3)24(5)22-11)12(2)23(4)18(25)16-10-15(20-21-16)14-8-6-7-9-19-14/h6-10,12H,1-5H3,(H,20,21)
• InChIKey: HJLJXRSDGHPSSQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.824485
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5943055
• LogD (pH = 7.4): 1.5808488
• Log P: 1.5965166
• 摩尔折射率: 108.406 cm^3
• 极化性: 37.24339 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.11
• LOG S: -2.88
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4