5-methyl-3-{4-[3-(propan-2-yl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}-1H-indazole

• ChemBase编号: 574890
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: c1(n[nH]c2c1cc(cc2)C)C(=O)N1CCC(c2cc(n[nH]2)C(C)C)CC1
• Canonical SMILES: Cc1ccc2c(c1)c(n[nH]2)C(=O)N1CCC(CC1)c1[nH]nc(c1)C(C)C
• InChI: InChI=1S/C20H25N5O/c1-12(2)17-11-18(23-22-17)14-6-8-25(9-7-14)20(26)19-15-10-13(3)4-5-16(15)21-24-19/h4-5,10-12,14H,6-9H2,1-3H3,(H,21,24)(H,22,23)
• InChIKey: MAVHTPHXWGEMFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-3-{4-[3-(propan-2-yl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}-1H-indazole
• IUPAC传统名: 3-[4-(5-isopropyl-2H-pyrazol-3-yl)piperidine-1-carbonyl]-5-methyl-1H-indazole
• 别名: 3-{[4-(3-isopropyl-1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}-5-methyl-1H-indazole

理论计算性质

JChem

• Acid pKa: 10.389416
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2850854
• LogD (pH = 7.4): 3.285441
• Log P: 3.2858846
• 摩尔折射率: 103.8345 cm^3
• 极化性: 39.573055 Å^3
• 极化表面积: 77.67 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: 2
• Log P: 2.28
• LOG S: -3.71
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 3