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

• ChemBase编号: 428244
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: c1(c2cc(n(n2)C)C(=O)NCCc2ncccc2)c(nn(c1C)C)C
• Canonical SMILES: Cc1nn(c(c1c1cc(n(n1)C)C(=O)NCCc1ccccn1)C)C
• InChI: InChI=1S/C18H22N6O/c1-12-17(13(2)23(3)21-12)15-11-16(24(4)22-15)18(25)20-10-8-14-7-5-6-9-19-14/h5-7,9,11H,8,10H2,1-4H3,(H,20,25)
• InChIKey: OZSRSCBBXYUDRN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.648092
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9675527
• LogD (pH = 7.4): 1.0119781
• Log P: 1.0125759
• 摩尔折射率: 118.8557 cm^3
• 极化性: 37.164288 Å^3
• 极化表面积: 77.63 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: 1
• Log P: 0.11
• LOG S: -1.77
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 5