N-(1-cyclopentyl-3-methyl-1H-pyrazol-5-yl)-3-(1-methylcyclopropyl)propanamide

• ChemBase编号: 742057
• 分子式: C16H25N3O
• 平均质量: 275.3892
• 单一同位素质量: 275.19976244
• SMILES: c1(n(nc(c1)C)C1CCCC1)NC(=O)CCC1(CC1)C
• Canonical SMILES: O=C(Nc1cc(nn1C1CCCC1)C)CCC1(C)CC1
• InChI: InChI=1S/C16H25N3O/c1-12-11-14(19(18-12)13-5-3-4-6-13)17-15(20)7-8-16(2)9-10-16/h11,13H,3-10H2,1-2H3,(H,17,20)
• InChIKey: GTCLPIAXMFOOEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-cyclopentyl-3-methyl-1H-pyrazol-5-yl)-3-(1-methylcyclopropyl)propanamide
• IUPAC传统名: N-(2-cyclopentyl-5-methylpyrazol-3-yl)-3-(1-methylcyclopropyl)propanamide
• 别名: N-(1-cyclopentyl-3-methyl-1H-pyrazol-5-yl)-3-(1-methylcyclopropyl)propanamide

理论计算性质

Provided by Chembridge

• Log P: 3.44
• LOG S: -4.15
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 2
• 质子供体: 1

JChem

• 摩尔折射率: 91.1328 cm^3
• 极化性: 30.655872 Å^3
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.515175
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9265878
• LogD (pH = 7.4): 2.9271848
• Log P: 2.9271927