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

• ChemBase编号: 691118
• 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)CC)C(=O)N(C(c1ccncc1)C)C
• Canonical SMILES: CCn1nc(cc1C(=O)N(C(c1ccncc1)C)C)C(C)C
• InChI: InChI=1S/C17H24N4O/c1-6-21-16(11-15(19-21)12(2)3)17(22)20(5)13(4)14-7-9-18-10-8-14/h7-13H,6H2,1-5H3
• InChIKey: YIAZZBLFSQYWHP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1658893
• LogD (pH = 7.4): 2.2725787
• Log P: 2.2741754
• 摩尔折射率: 99.1267 cm^3
• 极化性: 33.237255 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 0.69
• LOG S: -0.68
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5