N-methyl-1-(propan-2-yl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 403548
• 分子式: C15H23N5O
• 平均质量: 289.37602
• 单一同位素质量: 289.19026038
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)c1cn(nc1)C(C)C)C
• Canonical SMILES: CC(n1ncc(c1)C(=O)N(Cc1c(C)nn(c1C)C)C)C
• InChI: InChI=1S/C15H23N5O/c1-10(2)20-8-13(7-16-20)15(21)18(5)9-14-11(3)17-19(6)12(14)4/h7-8,10H,9H2,1-6H3
• InChIKey: CXANZYWTROLPRH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9536622
• LogD (pH = 7.4): 0.95571965
• Log P: 0.95574594
• 摩尔折射率: 106.2578 cm^3
• 极化性: 30.800095 Å^3
• 极化表面积: 55.95 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: 3
• 质子供体: 0
• Log P: 0.33
• LOG S: -2.9
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 4