N-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]-1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 672842
• 分子式: C18H29N5O
• 平均质量: 331.45576
• 单一同位素质量: 331.23721057
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)NCc1c(n(nc1C)CCC)C
• Canonical SMILES: CCCn1nc(c(c1C)CNC(=O)c1cc(nn1CC)C(C)C)C
• InChI: InChI=1S/C18H29N5O/c1-7-9-23-14(6)15(13(5)20-23)11-19-18(24)17-10-16(12(3)4)21-22(17)8-2/h10,12H,7-9,11H2,1-6H3,(H,19,24)
• InChIKey: MCFRFOSRKPQWTA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.883671
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4877133
• LogD (pH = 7.4): 2.4896934
• Log P: 2.4897187
• 摩尔折射率: 119.8853 cm^3
• 极化性: 36.235764 Å^3
• 极化表面积: 64.74 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: 2.5
• LOG S: -3.75
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 7