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

• ChemBase编号: 379650
• 分子式: C31H33N5O
• 平均质量: 491.62662
• 单一同位素质量: 491.2685107
• SMILES: c1(c2c(n(n1)Cc1ncccc1)CCN(C2)CCCc1ccccc1)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(c1nn(c2c1CN(CCCc1ccccc1)CC2)Cc1ccccn1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C31H33N5O/c37-31(35-20-15-25-12-4-5-13-26(25)21-35)30-28-23-34(18-8-11-24-9-2-1-3-10-24)19-16-29(28)36(33-30)22-27-14-6-7-17-32-27/h1-7,9-10,12-14,17H,8,11,15-16,18-23H2
• InChIKey: CAWSPOMYAAWJGV-UHFFFAOYSA-N

名称和登记号

名称

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

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.141615
• LogD (pH = 7.4): 3.9349244
• Log P: 4.5678706
• 摩尔折射率: 159.1257 cm^3
• 极化性: 56.1196 Å^3
• 极化表面积: 54.26 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: 5
• 质子供体: 0
• Log P: 4.34
• LOG S: -6.1
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 7