2-[5-benzyl-1-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 348323
• 分子式: C29H29N5O
• 平均质量: 463.57346
• 单一同位素质量: 463.23721057
• SMILES: c1(c2c(n(n1)Cc1ncccc1)CCN(C2)Cc1ccccc1)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)Cc1ccccc1)Cc1ccccn1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C29H29N5O/c35-29(33-17-13-23-10-4-5-11-24(23)19-33)28-26-21-32(18-22-8-2-1-3-9-22)16-14-27(26)34(31-28)20-25-12-6-7-15-30-25/h1-12,15H,13-14,16-21H2
• InChIKey: SWJJPIFIFOUJII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-benzyl-1-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-[5-benzyl-1-(pyridin-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]-3,4-dihydro-1H-isoquinoline
• 别名: 2-{[5-benzyl-1-(2-pyridinylmethyl)-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

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1484725
• LogD (pH = 7.4): 3.6433768
• Log P: 3.834641
• 摩尔折射率: 149.7697 cm^3
• 极化性: 52.505604 Å^3
• 极化表面积: 54.26 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0
• Log P: 3.64
• LOG S: -5.05
• 极化表面积: 54.26 Å^2