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

• ChemBase编号: 419769
• 分子式: C25H28N4O2
• 平均质量: 416.51542
• 单一同位素质量: 416.22122616
• SMILES: c1(c2c(n(n1)C)CCN(C2)Cc1cc(OC)ccc1)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: COc1cccc(c1)CN1CCc2c(C1)c(nn2C)C(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C25H28N4O2/c1-27-23-11-12-28(15-18-6-5-9-21(14-18)31-2)17-22(23)24(26-27)25(30)29-13-10-19-7-3-4-8-20(19)16-29/h3-9,14H,10-13,15-17H2,1-2H3
• InChIKey: DZYTURVCIWMIQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[(3-methoxyphenyl)methyl]-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-{5-[(3-methoxyphenyl)methyl]-1-methyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-3,4-dihydro-1H-isoquinoline
• 别名: 2-{[5-(3-methoxybenzyl)-1-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl]carbonyl}-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6628569
• LogD (pH = 7.4): 2.9662762
• Log P: 3.088697
• 摩尔折射率: 134.2994 cm^3
• 极化性: 46.31429 Å^3
• 极化表面积: 50.6 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: 5
• 质子供体: 0
• Log P: 3.29
• LOG S: -4.27
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 3