N-[(5-phenyl-1,2-oxazol-3-yl)methyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 677667
• 分子式: C18H18N4O2
• 平均质量: 322.36112
• 单一同位素质量: 322.14297584
• SMILES: c1(n[nH]c2c1CCCC2)C(=O)NCc1noc(c1)c1ccccc1
• Canonical SMILES: O=C(c1n[nH]c2c1CCCC2)NCc1noc(c1)c1ccccc1
• InChI: InChI=1S/C18H18N4O2/c23-18(17-14-8-4-5-9-15(14)20-21-17)19-11-13-10-16(24-22-13)12-6-2-1-3-7-12/h1-3,6-7,10H,4-5,8-9,11H2,(H,19,23)(H,20,21)
• InChIKey: NDCBBBRJEHOAOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-phenyl-1,2-oxazol-3-yl)methyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N-[(5-phenyl-1,2-oxazol-3-yl)methyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• 别名: N-[(5-phenylisoxazol-3-yl)methyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.014033
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6916566
• LogD (pH = 7.4): 2.6916602
• Log P: 2.6916614
• 摩尔折射率: 91.4083 cm^3
• 极化性: 34.827698 Å^3
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.97
• LOG S: -3.23
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 4