4-{1-benzyl-5-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}morpholine

• ChemBase编号: 736071
• 分子式: C25H32N6O2
• 平均质量: 448.56058
• 单一同位素质量: 448.25867429
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCN(C2)Cc1[nH]c(nc1C)CC)C(=O)N1CCOCC1
• Canonical SMILES: CCc1nc(c([nH]1)CN1CCc2c(C1)c(nn2Cc1ccccc1)C(=O)N1CCOCC1)C
• InChI: InChI=1S/C25H32N6O2/c1-3-23-26-18(2)21(27-23)17-29-10-9-22-20(16-29)24(25(32)30-11-13-33-14-12-30)28-31(22)15-19-7-5-4-6-8-19/h4-8H,3,9-17H2,1-2H3,(H,26,27)
• InChIKey: KTGPEDGDWLZGLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-benzyl-5-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}morpholine
• IUPAC传统名: 4-{1-benzyl-5-[(2-ethyl-5-methyl-3H-imidazol-4-yl)methyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}morpholine
• 别名: 1-benzyl-5-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-3-(4-morpholinylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.463177
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.15047257
• LogD (pH = 7.4): 1.5946214
• Log P: 1.7444812
• 摩尔折射率: 140.0925 cm^3
• 极化性: 48.525444 Å^3
• 极化表面积: 79.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.67
• LOG S: -4.45
• 极化表面积: 79.28 Å^2
• 可自由旋转的化学键: 5