3-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-N-(1-butyl-4-methyl-1H-pyrazol-5-yl)butanamide

• ChemBase编号: 830363
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: n1(nc(c(c1C)C(=O)C)C)C(CC(=O)Nc1c(cnn1CCCC)C)C
• Canonical SMILES: CCCCn1ncc(c1NC(=O)CC(n1nc(c(c1C)C(=O)C)C)C)C
• InChI: InChI=1S/C19H29N5O2/c1-7-8-9-23-19(12(2)11-20-23)21-17(26)10-13(3)24-15(5)18(16(6)25)14(4)22-24/h11,13H,7-10H2,1-6H3,(H,21,26)
• InChIKey: PFSAFSOCQLCLKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-N-(1-butyl-4-methyl-1H-pyrazol-5-yl)butanamide
• IUPAC传统名: 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-(2-butyl-4-methylpyrazol-3-yl)butanamide
• 别名: 3-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-N-(1-butyl-4-methyl-1H-pyrazol-5-yl)butanamide

理论计算性质

JChem

• Acid pKa: 14.08372
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2093737
• LogD (pH = 7.4): 2.210021
• Log P: 2.2100294
• 摩尔折射率: 125.657 cm^3
• 极化性: 38.43593 Å^3
• 极化表面积: 81.81 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.99
• LOG S: -3.52
• 极化表面积: 81.81 Å^2
• 可自由旋转的化学键: 8