N-({6-cyclopentyl-2-methoxy-5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-3-(1H-1,2,4-triazol-1-yl)propanamide

• ChemBase编号: 681819
• 分子式: C19H24N6O3
• 平均质量: 384.43226
• 单一同位素质量: 384.19098866
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)CCn1ncnc1)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)CCn1ncnc1)C1CCCC1
• InChI: InChI=1S/C19H24N6O3/c1-28-18-13(9-21-17(26)6-7-24-12-20-11-22-24)8-15-16(23-18)10-25(19(15)27)14-4-2-3-5-14/h8,11-12,14H,2-7,9-10H2,1H3,(H,21,26)
• InChIKey: OHDBQIIKVAFTHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({6-cyclopentyl-2-methoxy-5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-3-(1H-1,2,4-triazol-1-yl)propanamide
• IUPAC传统名: N-({6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-3-(1,2,4-triazol-1-yl)propanamide
• 别名: N-[(6-cyclopentyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-3-(1H-1,2,4-triazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.92287
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.27505124
• LogD (pH = 7.4): 0.27529296
• Log P: 0.27529618
• 摩尔折射率: 114.1882 cm^3
• 极化性: 38.54406 Å^3
• 极化表面积: 102.24 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: 1
• Log P: -0.53
• LOG S: -2.86
• 极化表面积: 102.24 Å^2
• 可自由旋转的化学键: 7