N-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl}-2-(1H-pyrazol-1-yl)butanamide

• ChemBase编号: 525760
• 分子式: C18H21N5OS
• 平均质量: 355.45724
• 单一同位素质量: 355.14668132
• SMILES: c1(Sc2c(NC(=O)C(n3nccc3)CC)cccc2)c([nH]nc1C)C
• Canonical SMILES: CCC(C(=O)Nc1ccccc1Sc1c(C)n[nH]c1C)n1cccn1
• InChI: InChI=1S/C18H21N5OS/c1-4-15(23-11-7-10-19-23)18(24)20-14-8-5-6-9-16(14)25-17-12(2)21-22-13(17)3/h5-11,15H,4H2,1-3H3,(H,20,24)(H,21,22)
• InChIKey: LKZHPKXSPWKBSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl}-2-(1H-pyrazol-1-yl)butanamide
• IUPAC传统名: N-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl}-2-(pyrazol-1-yl)butanamide
• 别名: N-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)thio]phenyl}-2-(1H-pyrazol-1-yl)butanamide

理论计算性质

JChem

• Acid pKa: 12.172616
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2271724
• LogD (pH = 7.4): 3.2285185
• Log P: 3.2285426
• 摩尔折射率: 114.4539 cm^3
• 极化性: 38.26478 Å^3
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.0
• LOG S: -4.36
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 6