N-(furan-2-ylmethyl)-N-(1-hydroxybutan-2-yl)pyrazolo[1,5-a]pyridine-2-carboxamide

• ChemBase编号: 527966
• 分子式: C17H19N3O3
• 平均质量: 313.35106
• 单一同位素质量: 313.14264148
• SMILES: c1(nn2c(c1)cccc2)C(=O)N(Cc1occc1)C(CO)CC
• Canonical SMILES: CCC(N(C(=O)c1cc2n(n1)cccc2)Cc1ccco1)CO
• InChI: InChI=1S/C17H19N3O3/c1-2-13(12-21)19(11-15-7-5-9-23-15)17(22)16-10-14-6-3-4-8-20(14)18-16/h3-10,13,21H,2,11-12H2,1H3
• InChIKey: NGGIOQUUUKTGPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-N-(1-hydroxybutan-2-yl)pyrazolo[1,5-a]pyridine-2-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-N-(1-hydroxybutan-2-yl)pyrazolo[1,5-a]pyridine-2-carboxamide
• 别名: N-(2-furylmethyl)-N-[1-(hydroxymethyl)propyl]pyrazolo[1,5-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.093559
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2207398
• LogD (pH = 7.4): 2.2207408
• Log P: 2.2207408
• 摩尔折射率: 96.7163 cm^3
• 极化性: 33.08299 Å^3
• 极化表面积: 70.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.21
• LOG S: -3.37
• 极化表面积: 70.98 Å^2
• 可自由旋转的化学键: 6