3-{4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidine-1-carbonyl}-1H-indazole

• ChemBase编号: 408146
• 分子式: C17H20N6O
• 平均质量: 324.3803
• 单一同位素质量: 324.16985929
• SMILES: c1(n[nH]c2c1cccc2)C(=O)N1CCC(Cc2n(cnn2)C)CC1
• Canonical SMILES: O=C(c1n[nH]c2c1cccc2)N1CCC(CC1)Cc1nncn1C
• InChI: InChI=1S/C17H20N6O/c1-22-11-18-20-15(22)10-12-6-8-23(9-7-12)17(24)16-13-4-2-3-5-14(13)19-21-16/h2-5,11-12H,6-10H2,1H3,(H,19,21)
• InChIKey: HYVXDNNJJSXTDA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.19879
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7053228
• LogD (pH = 7.4): 0.7055885
• Log P: 0.7062732
• 摩尔折射率: 93.4526 cm^3
• 极化性: 35.017887 Å^3
• 极化表面积: 79.7 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: 4
• 质子供体: 1
• Log P: 0.26
• LOG S: -3.09
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 3