1-[1-(2-methoxyethyl)-5-[(3-methoxyphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]-4-methyl-1,4-diazepane

• ChemBase编号: 620761
• 分子式: C24H35N5O3
• 平均质量: 441.5664
• 单一同位素质量: 441.27399001
• SMILES: c1(c2c(n(n1)CCOC)CCN(C2)Cc1cc(OC)ccc1)C(=O)N1CCN(CCC1)C
• Canonical SMILES: COCCn1nc(c2c1CCN(C2)Cc1cccc(c1)OC)C(=O)N1CCCN(CC1)C
• InChI: InChI=1S/C24H35N5O3/c1-26-9-5-10-28(13-12-26)24(30)23-21-18-27(17-19-6-4-7-20(16-19)32-3)11-8-22(21)29(25-23)14-15-31-2/h4,6-7,16H,5,8-15,17-18H2,1-3H3
• InChIKey: UPOVFRYURRVBSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2-methoxyethyl)-5-[(3-methoxyphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]-4-methyl-1,4-diazepane
• IUPAC传统名: 1-[1-(2-methoxyethyl)-5-[(3-methoxyphenyl)methyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]-4-methyl-1,4-diazepane
• 别名: 5-(3-methoxybenzyl)-1-(2-methoxyethyl)-3-[(4-methyl-1,4-diazepan-1-yl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.3113015
• LogD (pH = 7.4): 0.6262277
• Log P: 1.1844392
• 摩尔折射率: 138.3362 cm^3
• 极化性: 48.156765 Å^3
• 极化表面积: 63.07 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.12
• LOG S: -1.32
• 极化表面积: 63.07 Å^2
• 可自由旋转的化学键: 5