2-methyl-3-[3-(1H-pyrazol-5-yl)piperidine-1-carbonyl]-4,5,6,7-tetrahydro-2H-indazole

• ChemBase编号: 686965
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: c1(n(nc2c1CCCC2)C)C(=O)N1CC(c2[nH]ncc2)CCC1
• Canonical SMILES: O=C(c1n(C)nc2c1CCCC2)N1CCCC(C1)c1ccn[nH]1
• InChI: InChI=1S/C17H23N5O/c1-21-16(13-6-2-3-7-15(13)20-21)17(23)22-10-4-5-12(11-22)14-8-9-18-19-14/h8-9,12H,2-7,10-11H2,1H3,(H,18,19)
• InChIKey: IFJLWBNWKYJQAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-3-[3-(1H-pyrazol-5-yl)piperidine-1-carbonyl]-4,5,6,7-tetrahydro-2H-indazole
• IUPAC传统名: 2-methyl-3-[3-(2H-pyrazol-3-yl)piperidine-1-carbonyl]-4,5,6,7-tetrahydroindazole
• 别名: 2-methyl-3-{[3-(1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}-4,5,6,7-tetrahydro-2H-indazole

理论计算性质

JChem

• Acid pKa: 13.548873
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4040124
• LogD (pH = 7.4): 1.4042437
• Log P: 1.4042469
• 摩尔折射率: 101.0978 cm^3
• 极化性: 33.11415 Å^3
• 极化表面积: 66.81 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: 3
• 质子供体: 1
• Log P: 0.53
• LOG S: -1.94
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 2