1-benzyl-N,N-dimethyl-5-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 438753
• 分子式: C27H27N5O3
• 平均质量: 469.53498
• 单一同位素质量: 469.21138975
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCN(C(=O)c1c(noc1C)c1ccccc1)C2)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1nn(c2c1CN(CC2)C(=O)c1c(C)onc1c1ccccc1)Cc1ccccc1)C
• InChI: InChI=1S/C27H27N5O3/c1-18-23(24(29-35-18)20-12-8-5-9-13-20)26(33)31-15-14-22-21(17-31)25(27(34)30(2)3)28-32(22)16-19-10-6-4-7-11-19/h4-13H,14-17H2,1-3H3
• InChIKey: GAYMFXGVKZOUPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-N,N-dimethyl-5-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 1-benzyl-N,N-dimethyl-5-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-benzyl-N,N-dimethyl-5-[(5-methyl-3-phenyl-4-isoxazolyl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1602561
• LogD (pH = 7.4): 3.1602578
• Log P: 3.1602578
• 摩尔折射率: 146.2116 cm^3
• 极化性: 50.938225 Å^3
• 极化表面积: 84.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.58
• LOG S: -5.57
• 极化表面积: 84.47 Å^2
• 可自由旋转的化学键: 5