4-methyl-N-({1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}methyl)-N-phenylbenzamide hydrochloride

• ChemBase编号: 54997
• 分子式: C22H25ClN4O
• 平均质量: 396.9131
• 单一同位素质量: 396.17168912
• SMILES: C1CNCc2c1n(nc2CN(C(=O)c1ccc(cc1)C)c1ccccc1)C.Cl
• Canonical SMILES: Cc1ccc(cc1)C(=O)N(c1ccccc1)Cc1nn(c2c1CNCC2)C.Cl
• InChI: InChI=1S/C22H24N4O.ClH/c1-16-8-10-17(11-9-16)22(27)26(18-6-4-3-5-7-18)15-20-19-14-23-13-12-21(19)25(2)24-20;/h3-11,23H,12-15H2,1-2H3;1H
• InChIKey: VIPNSCRNLUTPTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-({1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}methyl)-N-phenylbenzamide hydrochloride
• IUPAC传统名: 4-methyl-N-({1-methyl-4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}methyl)-N-phenylbenzamide hydrochloride
• 别名: 4-Methyl-N-[(1-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]-pyridin-3-yl)methyl]-N-phenylbenzamide hydrochloride

登记号

• MDL号: MFCD12028347
• PubChem SID: 162059760
• PubChem CID: 56777514

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.2691967
• LogD (pH = 7.4): 1.979556
• Log P: 2.96596
• 摩尔折射率: 119.2879 cm^3
• 极化性: 40.94924 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4
• 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