2-methoxy-N-[1-(2-phenylethyl)-7-{1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1H-1,3-benzodiazol-5-yl]acetamide

• ChemBase编号: 533498
• 分子式: C25H26N6O3
• 平均质量: 458.51234
• 单一同位素质量: 458.20663872
• SMILES: c1(C(=O)N2Cc3c([nH]nc3)CC2)c2c(ncn2CCc2ccccc2)cc(c1)NC(=O)COC
• Canonical SMILES: COCC(=O)Nc1cc2ncn(c2c(c1)C(=O)N1CCc2c(C1)cn[nH]2)CCc1ccccc1
• InChI: InChI=1S/C25H26N6O3/c1-34-15-23(32)28-19-11-20(25(33)30-10-8-21-18(14-30)13-27-29-21)24-22(12-19)26-16-31(24)9-7-17-5-3-2-4-6-17/h2-6,11-13,16H,7-10,14-15H2,1H3,(H,27,29)(H,28,32)
• InChIKey: YLEKMAKWWLGFGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-[1-(2-phenylethyl)-7-{1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1H-1,3-benzodiazol-5-yl]acetamide
• IUPAC传统名: 2-methoxy-N-[1-(2-phenylethyl)-7-{1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1,3-benzodiazol-5-yl]acetamide
• 别名: 2-methoxy-N-[1-(2-phenylethyl)-7-(1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-ylcarbonyl)-1H-benzimidazol-5-yl]acetamide

理论计算性质

JChem

• Acid pKa: 12.27717
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5507367
• LogD (pH = 7.4): 1.616805
• Log P: 1.6177409
• 摩尔折射率: 131.0185 cm^3
• 极化性: 49.210335 Å^3
• 极化表面积: 105.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.11
• LOG S: -5.15
• 极化表面积: 105.14 Å^2
• 可自由旋转的化学键: 6