N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 498725
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c12c(n[nH]c1CCN(C2)C)C(=O)NCC1Cc2c(OC1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC(=O)c1n[nH]c2c1CN(C)CC2
• InChI: InChI=1S/C19H24N4O3/c1-23-6-5-16-15(10-23)18(22-21-16)19(24)20-9-12-7-13-3-4-14(25-2)8-17(13)26-11-12/h3-4,8,12H,5-7,9-11H2,1-2H3,(H,20,24)(H,21,22)
• InChIKey: PFMQHZVTSSBXLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-5-methyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-5-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.031112
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6068004
• LogD (pH = 7.4): 0.84282315
• Log P: 0.95072985
• 摩尔折射率: 100.1239 cm^3
• 极化性: 37.502674 Å^3
• 极化表面积: 79.48 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: 2
• Log P: 0.42
• LOG S: -2.16
• 极化表面积: 79.48 Å^2
• 可自由旋转的化学键: 4