N-{[1-(thiophene-3-carbonyl)piperidin-3-yl]methyl}-1H-indazole-3-carboxamide

• ChemBase编号: 468295
• 分子式: C19H20N4O2S
• 平均质量: 368.4527
• 单一同位素质量: 368.1306969
• SMILES: c1(n[nH]c2c1cccc2)C(=O)NCC1CN(C(=O)c2cscc2)CCC1
• Canonical SMILES: O=C(c1n[nH]c2c1cccc2)NCC1CCCN(C1)C(=O)c1cscc1
• InChI: InChI=1S/C19H20N4O2S/c24-18(17-15-5-1-2-6-16(15)21-22-17)20-10-13-4-3-8-23(11-13)19(25)14-7-9-26-12-14/h1-2,5-7,9,12-13H,3-4,8,10-11H2,(H,20,24)(H,21,22)
• InChIKey: QHSQBULSRXTKOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(thiophene-3-carbonyl)piperidin-3-yl]methyl}-1H-indazole-3-carboxamide
• IUPAC传统名: N-{[1-(thiophene-3-carbonyl)piperidin-3-yl]methyl}-1H-indazole-3-carboxamide
• 别名: N-{[1-(3-thienylcarbonyl)piperidin-3-yl]methyl}-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.228328
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1468692
• LogD (pH = 7.4): 2.1407053
• Log P: 2.1469488
• 摩尔折射率: 101.894 cm^3
• 极化性: 38.900852 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.32
• LOG S: -3.01
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 4