1-(2-methylpyridin-4-yl)-4-[3-(thiophen-3-yl)-1H-pyrazole-5-carbonyl]-1,4-diazepane

• ChemBase编号: 668233
• 分子式: C19H21N5OS
• 平均质量: 367.46794
• 单一同位素质量: 367.14668132
• SMILES: c1(cc(n[nH]1)c1cscc1)C(=O)N1CCN(c2cc(ncc2)C)CCC1
• Canonical SMILES: Cc1nccc(c1)N1CCCN(CC1)C(=O)c1[nH]nc(c1)c1ccsc1
• InChI: InChI=1S/C19H21N5OS/c1-14-11-16(3-5-20-14)23-6-2-7-24(9-8-23)19(25)18-12-17(21-22-18)15-4-10-26-13-15/h3-5,10-13H,2,6-9H2,1H3,(H,21,22)
• InChIKey: XJULQDFUBDTGDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylpyridin-4-yl)-4-[3-(thiophen-3-yl)-1H-pyrazole-5-carbonyl]-1,4-diazepane
• IUPAC传统名: 1-(2-methylpyridin-4-yl)-4-[5-(thiophen-3-yl)-2H-pyrazole-3-carbonyl]-1,4-diazepane
• 别名: 1-(2-methyl-4-pyridinyl)-4-{[3-(3-thienyl)-1H-pyrazol-5-yl]carbonyl}-1,4-diazepane

理论计算性质

JChem

• Acid pKa: 9.462232
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5728119
• LogD (pH = 7.4): 0.76177704
• Log P: 1.5128711
• 摩尔折射率: 104.2133 cm^3
• 极化性: 39.660324 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.05
• LOG S: -2.78
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3