[4-(1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-1,4-oxazepan-6-yl]methanol

• ChemBase编号: 827506
• 分子式: C15H23N3O3
• 平均质量: 293.36142
• 单一同位素质量: 293.17394161
• SMILES: c1(nn(c2c1CCCC2)C)C(=O)N1CC(COCC1)CO
• Canonical SMILES: OCC1COCCN(C1)C(=O)c1nn(c2c1CCCC2)C
• InChI: InChI=1S/C15H23N3O3/c1-17-13-5-3-2-4-12(13)14(16-17)15(20)18-6-7-21-10-11(8-18)9-19/h11,19H,2-10H2,1H3
• InChIKey: BEMYCQYDRZCEIU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.357724
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.44647694
• LogD (pH = 7.4): 0.44647983
• Log P: 0.4464799
• 摩尔折射率: 90.8991 cm^3
• 极化性: 29.91055 Å^3
• 极化表面积: 67.59 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: -1.2
• LOG S: -1.62
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 2