N-(2-methoxyethyl)-1-(3-methylbutyl)-5-(3,5,7-trimethyl-1H-indole-2-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 718404
• 分子式: C27H37N5O3
• 平均质量: 479.61438
• 单一同位素质量: 479.28964007
• SMILES: c12c(nn(c1CCN(C(=O)c1[nH]c3c(c1C)cc(cc3C)C)C2)CCC(C)C)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1nn(c2c1CN(CC2)C(=O)c1[nH]c2c(c1C)cc(cc2C)C)CCC(C)C
• InChI: InChI=1S/C27H37N5O3/c1-16(2)7-11-32-22-8-10-31(15-21(22)25(30-32)26(33)28-9-12-35-6)27(34)24-19(5)20-14-17(3)13-18(4)23(20)29-24/h13-14,16,29H,7-12,15H2,1-6H3,(H,28,33)
• InChIKey: SZQSHUKMHJUAHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-1-(3-methylbutyl)-5-(3,5,7-trimethyl-1H-indole-2-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-1-(3-methylbutyl)-5-(3,5,7-trimethyl-1H-indole-2-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-(2-methoxyethyl)-1-(3-methylbutyl)-5-[(3,5,7-trimethyl-1H-indol-2-yl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.7378955
• LogD (pH = 7.4): 3.737896
• Log P: 3.7378962
• 摩尔折射率: 150.8997 cm^3
• 极化性: 53.039818 Å^3
• 极化表面积: 92.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 13.704974

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.19
• LOG S: -8.08
• 极化表面积: 92.25 Å^2
• 可自由旋转的化学键: 6