5-(3-ethynylbenzoyl)-1-(2-phenylethyl)-N-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 488306
• 分子式: C30H27N5O2
• 平均质量: 489.56768
• 单一同位素质量: 489.21647513
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1cc(C#C)ccc1)CCc1ccccc1)C(=O)NCc1ncccc1
• Canonical SMILES: C#Cc1cccc(c1)C(=O)N1CCc2c(C1)c(nn2CCc1ccccc1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C30H27N5O2/c1-2-22-11-8-12-24(19-22)30(37)34-17-15-27-26(21-34)28(29(36)32-20-25-13-6-7-16-31-25)33-35(27)18-14-23-9-4-3-5-10-23/h1,3-13,16,19H,14-15,17-18,20-21H2,(H,32,36)
• InChIKey: WRPYBZIHARLQCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-ethynylbenzoyl)-1-(2-phenylethyl)-N-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-(3-ethynylbenzoyl)-1-(2-phenylethyl)-N-(pyridin-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-(3-ethynylbenzoyl)-1-(2-phenylethyl)-N-(2-pyridinylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.83904
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.349199
• LogD (pH = 7.4): 3.3669372
• Log P: 3.3671684
• 摩尔折射率: 151.8198 cm^3
• 极化性: 53.424213 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.09
• LOG S: -8.05
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 8