1-methyl-3-(propan-2-yl)-N-[4-(pyridin-2-yl)butyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 690483
• 分子式: C17H24N4O
• 平均质量: 300.39866
• 单一同位素质量: 300.19501141
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NCCCCc1ncccc1
• Canonical SMILES: O=C(c1cc(nn1C)C(C)C)NCCCCc1ccccn1
• InChI: InChI=1S/C17H24N4O/c1-13(2)15-12-16(21(3)20-15)17(22)19-11-7-5-9-14-8-4-6-10-18-14/h4,6,8,10,12-13H,5,7,9,11H2,1-3H3,(H,19,22)
• InChIKey: NTVMOSVKOSBMBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-(propan-2-yl)-N-[4-(pyridin-2-yl)butyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-isopropyl-2-methyl-N-[4-(pyridin-2-yl)butyl]pyrazole-3-carboxamide
• 别名: 3-isopropyl-1-methyl-N-[4-(2-pyridinyl)butyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.434024
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9961408
• LogD (pH = 7.4): 2.322313
• Log P: 2.328831
• 摩尔折射率: 98.5958 cm^3
• 极化性: 33.165806 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.54
• LOG S: -1.41
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7