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

• ChemBase编号: 519601
• 分子式: C18H29N5O
• 平均质量: 331.45576
• 单一同位素质量: 331.23721057
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)NC(Cn1nc(cc1C)C)C
• Canonical SMILES: CCn1nc(cc1C(=O)NC(Cn1nc(cc1C)C)C)CC(C)C
• InChI: InChI=1S/C18H29N5O/c1-7-22-17(10-16(21-22)8-12(2)3)18(24)19-14(5)11-23-15(6)9-13(4)20-23/h9-10,12,14H,7-8,11H2,1-6H3,(H,19,24)
• InChIKey: IMMVNJFGOXBSME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-2-ethyl-5-(2-methylpropyl)pyrazole-3-carboxamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-methylethyl]-1-ethyl-3-isobutyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.510575
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2897687
• LogD (pH = 7.4): 2.292774
• Log P: 2.2928126
• 摩尔折射率: 119.083 cm^3
• 极化性: 36.31892 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: 2.54
• LOG S: -3.79
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 7