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

• ChemBase编号: 400631
• 分子式: C28H28N6O
• 平均质量: 464.56152
• 单一同位素质量: 464.23245955
• SMILES: c1(c2c(n(n1)Cc1ncccc1)CCN(C2)Cc1ccncc1)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)Cc1ccncc1)Cc1ccccn1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C28H28N6O/c35-28(33-16-10-22-5-1-2-6-23(22)18-33)27-25-20-32(17-21-8-13-29-14-9-21)15-11-26(25)34(31-27)19-24-7-3-4-12-30-24/h1-9,12-14H,10-11,15-20H2
• InChIKey: RAEYWQZFGZCLOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(pyridin-2-ylmethyl)-5-(pyridin-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-[1-(pyridin-2-ylmethyl)-5-(pyridin-4-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]-3,4-dihydro-1H-isoquinoline
• 别名: 2-{[1-(2-pyridinylmethyl)-5-(4-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3992819
• LogD (pH = 7.4): 2.5459085
• Log P: 2.6169684
• 摩尔折射率: 147.6128 cm^3
• 极化性: 51.59523 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.14
• LOG S: -4.14
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5