N-[4-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]-2-(1H-pyrazol-1-yl)butanamide

• ChemBase编号: 789832
• 分子式: C16H25N5O
• 平均质量: 303.4026
• 单一同位素质量: 303.20591045
• SMILES: c1(n(ncc1C)C(CC)CC)NC(=O)C(n1nccc1)CC
• Canonical SMILES: CCC(n1cccn1)C(=O)Nc1c(C)cnn1C(CC)CC
• InChI: InChI=1S/C16H25N5O/c1-5-13(6-2)21-15(12(4)11-18-21)19-16(22)14(7-3)20-10-8-9-17-20/h8-11,13-14H,5-7H2,1-4H3,(H,19,22)
• InChIKey: ULOSJJCPANHDKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]-2-(1H-pyrazol-1-yl)butanamide
• IUPAC传统名: N-[4-methyl-2-(pentan-3-yl)pyrazol-3-yl]-2-(pyrazol-1-yl)butanamide
• 别名: N-[1-(1-ethylpropyl)-4-methyl-1H-pyrazol-5-yl]-2-(1H-pyrazol-1-yl)butanamide

理论计算性质

JChem

• Acid pKa: 13.462093
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2535136
• LogD (pH = 7.4): 3.2536755
• Log P: 3.2536778
• 摩尔折射率: 109.7545 cm^3
• 极化性: 32.998672 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: 2.09
• LOG S: -3.2
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 7