N-(6-methoxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 325075
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(nn2c(c1)CNCC2)C(=O)NC1c2c(OC(C1)(C)C)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)C(NC(=O)c1cc3n(n1)CCNC3)CC(O2)(C)C
• InChI: InChI=1S/C19H24N4O3/c1-19(2)10-16(14-9-13(25-3)4-5-17(14)26-19)21-18(24)15-8-12-11-20-6-7-23(12)22-15/h4-5,8-9,16,20H,6-7,10-11H2,1-3H3,(H,21,24)
• InChIKey: KDTKDHAOPYXFKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(6-methoxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: N-(6-methoxy-2,2-dimethyl-3,4-dihydro-1-benzopyran-4-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: N-(6-methoxy-2,2-dimethyl-3,4-dihydro-2H-chromen-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.863679
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.48650268
• LogD (pH = 7.4): 1.0050523
• Log P: 1.2225817
• 摩尔折射率: 108.8836 cm^3
• 极化性: 37.498474 Å^3
• 极化表面积: 77.41 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.82
• LOG S: -3.36
• 极化表面积: 77.41 Å^2
• 可自由旋转的化学键: 3