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

• ChemBase编号: 437993
• 分子式: C23H25N5O
• 平均质量: 387.4775
• 单一同位素质量: 387.20591045
• SMILES: c1(c2c(n(n1)C)CCN(C2)Cc1ccncc1)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)Cc1ccncc1)C)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C23H25N5O/c1-26-21-9-12-27(14-17-6-10-24-11-7-17)16-20(21)22(25-26)23(29)28-13-8-18-4-2-3-5-19(18)15-28/h2-7,10-11H,8-9,12-16H2,1H3
• InChIKey: RMSBRWZAKOXNBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-methyl-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-methyl-5-(pyridin-4-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]-3,4-dihydro-1H-isoquinoline
• 别名: 2-{[1-methyl-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7761633
• LogD (pH = 7.4): 1.9449708
• Log P: 2.0286958
• 摩尔折射率: 125.6793 cm^3
• 极化性: 42.897038 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.87
• LOG S: -3.58
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 3