5-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 391671
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: c12c(nn(c1CCN(C2)Cc1c(cc2c(c1)OCCCO2)OC)C)C(=O)N
• Canonical SMILES: COc1cc2OCCCOc2cc1CN1CCc2c(C1)c(nn2C)C(=O)N
• InChI: InChI=1S/C19H24N4O4/c1-22-14-4-5-23(11-13(14)18(21-22)19(20)24)10-12-8-16-17(9-15(12)25-2)27-7-3-6-26-16/h8-9H,3-7,10-11H2,1-2H3,(H2,20,24)
• InChIKey: YSPHYKOXCKBFRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-1-methyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-1-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.652089
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.40990633
• LogD (pH = 7.4): 0.4171505
• Log P: 0.45007554
• 摩尔折射率: 112.4066 cm^3
• 极化性: 38.125732 Å^3
• 极化表面积: 91.84 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: 1
• Log P: -0.33
• LOG S: -2.94
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 4