N-{1,9-dioxaspiro[5.5]undecan-4-yl}-1H-indazole-3-carboxamide

• ChemBase编号: 325229
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: c1(n[nH]c2c1cccc2)C(=O)NC1CC2(OCC1)CCOCC2
• Canonical SMILES: O=C(c1n[nH]c2c1cccc2)NC1CCOC2(C1)CCOCC2
• InChI: InChI=1S/C17H21N3O3/c21-16(15-13-3-1-2-4-14(13)19-20-15)18-12-5-8-23-17(11-12)6-9-22-10-7-17/h1-4,12H,5-11H2,(H,18,21)(H,19,20)
• InChIKey: DOVJBOMPXCQHRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-1H-indazole-3-carboxamide
• IUPAC传统名: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-1H-indazole-3-carboxamide
• 别名: N-1,9-dioxaspiro[5.5]undec-4-yl-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.224216
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.60253507
• LogD (pH = 7.4): 0.5963129
• Log P: 0.6026153
• 摩尔折射率: 86.5168 cm^3
• 极化性: 33.98764 Å^3
• 极化表面积: 76.24 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: 2
• Log P: 0.77
• LOG S: -2.16
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 2