4-[2-(1,4-oxazepan-4-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]pyridine-2-carboxylic acid

• ChemBase编号: 674302
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: c12n(nc(c1)CN1CCCOCC1)CCCN(C2)c1cc(C(=O)O)ncc1
• Canonical SMILES: OC(=O)c1nccc(c1)N1CCCn2c(C1)cc(n2)CN1CCOCCC1
• InChI: InChI=1S/C19H25N5O3/c25-19(26)18-12-16(3-4-20-18)23-6-1-7-24-17(14-23)11-15(21-24)13-22-5-2-9-27-10-8-22/h3-4,11-12H,1-2,5-10,13-14H2,(H,25,26)
• InChIKey: ZLRKPYHZJAOLIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(1,4-oxazepan-4-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]pyridine-2-carboxylic acid
• IUPAC传统名: 4-[2-(1,4-oxazepan-4-ylmethyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]pyridine-2-carboxylic acid
• 别名: 4-[2-(1,4-oxazepan-4-ylmethyl)-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepin-5(6H)-yl]-2-pyridinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 2.1857677
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.138667
• LogD (pH = 7.4): -1.0413648
• Log P: -1.0348549
• 摩尔折射率: 113.4642 cm^3
• 极化性: 38.42749 Å^3
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.21
• LOG S: -2.09
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 4