1-methyl-N-(1,2-oxazol-3-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 762779
• 分子式: C13H16N4O2
• 平均质量: 260.29174
• 单一同位素质量: 260.12732577
• SMILES: c1(nn(c2c1CCCC2)C)C(=O)NCc1nocc1
• Canonical SMILES: O=C(c1nn(c2c1CCCC2)C)NCc1nocc1
• InChI: InChI=1S/C13H16N4O2/c1-17-11-5-3-2-4-10(11)12(15-17)13(18)14-8-9-6-7-19-16-9/h6-7H,2-5,8H2,1H3,(H,14,18)
• InChIKey: KTXCHILNSQQNIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-(1,2-oxazol-3-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 1-methyl-N-(1,2-oxazol-3-ylmethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: N-(isoxazol-3-ylmethyl)-1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

Provided by Chembridge

• Log P: 0.24
• LOG S: -2.61
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1

JChem

• 摩尔折射率: 81.6106 cm^3
• 极化性: 25.705961 Å^3
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 14.031245
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2481077
• LogD (pH = 7.4): 1.2481107
• Log P: 1.2481109