N-(5-{[1-methyl-3-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}thiophen-2-yl)acetamide

• ChemBase编号: 538471
• 分子式: C24H27N5O2S
• 平均质量: 449.56848
• 单一同位素质量: 449.18854613
• SMILES: c1(c2c(n(n1)C)CCN(C2)Cc1sc(NC(=O)C)cc1)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: CC(=O)Nc1ccc(s1)CN1CCc2c(C1)c(nn2C)C(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C24H27N5O2S/c1-16(30)25-22-8-7-19(32-22)14-28-11-10-21-20(15-28)23(26-27(21)2)24(31)29-12-9-17-5-3-4-6-18(17)13-29/h3-8H,9-15H2,1-2H3,(H,25,30)
• InChIKey: BOXMKTGFXMSJOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-{[1-methyl-3-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}thiophen-2-yl)acetamide
• IUPAC传统名: N-(5-{[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-methyl-4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}thiophen-2-yl)acetamide
• 别名: N-(5-{[3-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)-1-methyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-2-thienyl)acetamide

理论计算性质

JChem

• Acid pKa: 11.17571
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3965771
• LogD (pH = 7.4): 2.4936593
• Log P: 2.562956
• 摩尔折射率: 138.749 cm^3
• 极化性: 47.35405 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.44
• LOG S: -5.34
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 4