3-[3-(pyrimidin-4-yl)piperidine-1-carbonyl]-1H-indazole

• ChemBase编号: 599203
• 分子式: C17H17N5O
• 平均质量: 307.34978
• 单一同位素质量: 307.14331019
• SMILES: c1(n[nH]c2c1cccc2)C(=O)N1CC(c2ncncc2)CCC1
• Canonical SMILES: O=C(c1n[nH]c2c1cccc2)N1CCCC(C1)c1ccncn1
• InChI: InChI=1S/C17H17N5O/c23-17(16-13-5-1-2-6-15(13)20-21-16)22-9-3-4-12(10-22)14-7-8-18-11-19-14/h1-2,5-8,11-12H,3-4,9-10H2,(H,20,21)
• InChIKey: BANDNZNXKVMPFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(pyrimidin-4-yl)piperidine-1-carbonyl]-1H-indazole
• IUPAC传统名: 3-[3-(pyrimidin-4-yl)piperidine-1-carbonyl]-1H-indazole
• 别名: 3-[(3-pyrimidin-4-ylpiperidin-1-yl)carbonyl]-1H-indazole

理论计算性质

JChem

• Acid pKa: 10.198123
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6135843
• LogD (pH = 7.4): 1.6129457
• Log P: 1.6136199
• 摩尔折射率: 87.4709 cm^3
• 极化性: 33.7657 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.15
• LOG S: -2.62
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 2