3-[4-(2,6-dimethylpyridin-4-yl)piperazine-1-carbonyl]-1H-indazole

• ChemBase编号: 432861
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: c1(n[nH]c2c1cccc2)C(=O)N1CCN(c2cc(nc(c2)C)C)CC1
• Canonical SMILES: Cc1cc(cc(n1)C)N1CCN(CC1)C(=O)c1n[nH]c2c1cccc2
• InChI: InChI=1S/C19H21N5O/c1-13-11-15(12-14(2)20-13)23-7-9-24(10-8-23)19(25)18-16-5-3-4-6-17(16)21-22-18/h3-6,11-12H,7-10H2,1-2H3,(H,21,22)
• InChIKey: DEUMCENPLPCTLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(2,6-dimethylpyridin-4-yl)piperazine-1-carbonyl]-1H-indazole
• IUPAC传统名: 3-[4-(2,6-dimethylpyridin-4-yl)piperazine-1-carbonyl]-1H-indazole
• 别名: 3-{[4-(2,6-dimethyl-4-pyridinyl)-1-piperazinyl]carbonyl}-1H-indazole

理论计算性质

JChem

• Acid pKa: 10.247863
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.14795412
• LogD (pH = 7.4): 0.15070835
• Log P: 1.4784936
• 摩尔折射率: 98.1476 cm^3
• 极化性: 37.485012 Å^3
• 极化表面积: 65.12 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: 0.97
• LOG S: -2.47
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 2