N-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide hydrochloride

• ChemBase编号: 49966
• 分子式: C13H16ClN5O
• 平均质量: 293.75204
• 单一同位素质量: 293.10433784
• SMILES: c1(c2c([nH]n1)CCNC2)C(=O)NCc1ncccc1.Cl
• Canonical SMILES: O=C(c1n[nH]c2c1CNCC2)NCc1ccccn1.Cl
• InChI: InChI=1S/C13H15N5O.ClH/c19-13(16-7-9-3-1-2-5-15-9)12-10-8-14-6-4-11(10)17-18-12;/h1-3,5,14H,4,6-8H2,(H,16,19)(H,17,18);1H
• InChIKey: IAEHXRGQMVCREQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide hydrochloride
• IUPAC传统名: N-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide hydrochloride
• 别名: N-(2-Pyridinylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide HCl

登记号

• MDL号: MFCD13562798
• PubChem SID: 162054729
• PubChem CID: 56832241

理论计算性质

• Acid pKa: 11.8672695
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.1076028
• LogD (pH = 7.4): -1.3816441
• Log P: -0.38459393
• 摩尔折射率: 71.8275 cm^3
• 极化性: 26.767076 Å^3
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false