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

• ChemBase编号: 431067
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: c1(c2c(n(n1)C)CCN(C2)CC=C)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: C=CCN1CCc2c(C1)c(nn2C)C(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H24N4O/c1-3-10-23-11-9-18-17(14-23)19(21-22(18)2)20(25)24-12-8-15-6-4-5-7-16(15)13-24/h3-7H,1,8-14H2,2H3
• InChIKey: IRHPFYNVBDCLSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-methyl-5-(prop-2-en-1-yl)-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-(prop-2-en-1-yl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]-3,4-dihydro-1H-isoquinoline
• 别名: 2-[(5-allyl-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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.37
• LOG S: -3.34
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3

JChem

• 质子供体: 0
• LogD (pH = 5.5): 1.0045624
• LogD (pH = 7.4): 2.169766
• Log P: 2.253145
• 摩尔折射率: 112.3863 cm^3
• 极化性: 37.64695 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 3