5-[(6-hydroxy-1,4-oxazepan-6-yl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 360964
• 分子式: C13H21N5O3
• 平均质量: 295.33754
• 单一同位素质量: 295.16443956
• SMILES: c12c(n[nH]c1CCN(C2)CC1(O)CNCCOC1)C(=O)N
• Canonical SMILES: NC(=O)c1n[nH]c2c1CN(CC2)CC1(O)CNCCOC1
• InChI: InChI=1S/C13H21N5O3/c14-12(19)11-9-5-18(3-1-10(9)16-17-11)7-13(20)6-15-2-4-21-8-13/h15,20H,1-8H2,(H2,14,19)(H,16,17)
• InChIKey: WTQIRTXUHVDDCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(6-hydroxy-1,4-oxazepan-6-yl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-[(6-hydroxy-1,4-oxazepan-6-yl)methyl]-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-[(6-hydroxy-1,4-oxazepan-6-yl)methyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.204908
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -5.978434
• LogD (pH = 7.4): -3.935344
• Log P: -2.634027
• 摩尔折射率: 77.943 cm^3
• 极化性: 29.458023 Å^3
• 极化表面积: 116.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 4
• Log P: -1.79
• LOG S: -0.05
• 极化表面积: 116.5 Å^2
• 可自由旋转的化学键: 3