1-[1-benzyl-3-(pyrrolidine-1-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-(5-phenyl-4H-1,2,4-triazol-3-yl)ethan-1-one

• ChemBase编号: 569208
• 分子式: C28H29N7O2
• 平均质量: 495.57556
• 单一同位素质量: 495.2382732
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCN(C2)C(=O)Cc1[nH]c(nn1)c1ccccc1)C(=O)N1CCCC1
• Canonical SMILES: O=C(N1CCc2c(C1)c(nn2Cc1ccccc1)C(=O)N1CCCC1)Cc1nnc([nH]1)c1ccccc1
• InChI: InChI=1S/C28H29N7O2/c36-25(17-24-29-27(31-30-24)21-11-5-2-6-12-21)34-16-13-23-22(19-34)26(28(37)33-14-7-8-15-33)32-35(23)18-20-9-3-1-4-10-20/h1-6,9-12H,7-8,13-19H2,(H,29,30,31)
• InChIKey: DXPOSPGLEVMOCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-benzyl-3-(pyrrolidine-1-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-(5-phenyl-4H-1,2,4-triazol-3-yl)ethan-1-one
• IUPAC传统名: 1-[1-benzyl-3-(pyrrolidine-1-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-(5-phenyl-4H-1,2,4-triazol-3-yl)ethanone
• 别名: 1-benzyl-5-[(5-phenyl-4H-1,2,4-triazol-3-yl)acetyl]-3-(1-pyrrolidinylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 9.352878
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.272222
• LogD (pH = 7.4): 2.2682066
• Log P: 2.2724319
• 摩尔折射率: 164.1979 cm^3
• 极化性: 53.450924 Å^3
• 极化表面积: 100.01 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: 2.56
• LOG S: -6.54
• 极化表面积: 100.01 Å^2
• 可自由旋转的化学键: 6