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

• ChemBase编号: 727993
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: c1(c2c(n[nH]1)CCN(C2)Cc1c(cc2c(c1)OCCO2)OC)C(=O)NC
• Canonical SMILES: CNC(=O)c1[nH]nc2c1CN(CC2)Cc1cc2OCCOc2cc1OC
• InChI: InChI=1S/C18H22N4O4/c1-19-18(23)17-12-10-22(4-3-13(12)20-21-17)9-11-7-15-16(8-14(11)24-2)26-6-5-25-15/h7-8H,3-6,9-10H2,1-2H3,(H,19,23)(H,20,21)
• InChIKey: LADGZDJTFZUYCG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.396125
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.3496666
• LogD (pH = 7.4): 0.3363561
• Log P: 0.36279038
• 摩尔折射率: 96.9057 cm^3
• 极化性: 36.367462 Å^3
• 极化表面积: 88.71 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: 6
• 质子供体: 2
• Log P: -0.78
• LOG S: -2.46
• 极化表面积: 88.71 Å^2
• 可自由旋转的化学键: 4