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

• ChemBase编号: 447749
• 分子式: C23H27N5O3
• 平均质量: 421.49218
• 单一同位素质量: 421.21138975
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCN(C(=O)c1noc(c1)CCC)C2)C(=O)N(C)C
• Canonical SMILES: CCCc1onc(c1)C(=O)N1CCc2c(C1)c(nn2Cc1ccccc1)C(=O)N(C)C
• InChI: InChI=1S/C23H27N5O3/c1-4-8-17-13-19(25-31-17)22(29)27-12-11-20-18(15-27)21(23(30)26(2)3)24-28(20)14-16-9-6-5-7-10-16/h5-7,9-10,13H,4,8,11-12,14-15H2,1-3H3
• InChIKey: CAGKYSSAMMCDDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-N,N-dimethyl-5-(5-propyl-1,2-oxazole-3-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 1-benzyl-N,N-dimethyl-5-(5-propyl-1,2-oxazole-3-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-benzyl-N,N-dimethyl-5-[(5-propyl-3-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): 2.480123
• LogD (pH = 7.4): 2.4801235
• Log P: 2.4801235
• 摩尔折射率: 130.2004 cm^3
• 极化性: 43.707855 Å^3
• 极化表面积: 84.47 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: 0
• Log P: 1.54
• LOG S: -4.96
• 极化表面积: 84.47 Å^2
• 可自由旋转的化学键: 4