3-phenyl-1-[1-(pyridin-4-ylmethyl)-3-(pyrrolidine-1-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]prop-2-yn-1-one

• ChemBase编号: 747676
• 分子式: C26H25N5O2
• 平均质量: 439.509
• 单一同位素质量: 439.20082507
• SMILES: c1(c2c(n(n1)Cc1ccncc1)CCN(C2)C(=O)C#Cc1ccccc1)C(=O)N1CCCC1
• Canonical SMILES: O=C(N1CCc2c(C1)c(nn2Cc1ccncc1)C(=O)N1CCCC1)C#Cc1ccccc1
• InChI: InChI=1S/C26H25N5O2/c32-24(9-8-20-6-2-1-3-7-20)30-17-12-23-22(19-30)25(26(33)29-15-4-5-16-29)28-31(23)18-21-10-13-27-14-11-21/h1-3,6-7,10-11,13-14H,4-5,12,15-19H2
• InChIKey: QXVDONBPWPABIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-phenyl-1-[1-(pyridin-4-ylmethyl)-3-(pyrrolidine-1-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]prop-2-yn-1-one
• IUPAC传统名: 3-phenyl-1-[1-(pyridin-4-ylmethyl)-3-(pyrrolidine-1-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]prop-2-yn-1-one
• 别名: 5-(3-phenyl-2-propynoyl)-1-(4-pyridinylmethyl)-3-(1-pyrrolidinylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.099924
• LogD (pH = 7.4): 2.2697585
• Log P: 2.2725756
• 摩尔折射率: 135.3739 cm^3
• 极化性: 47.08331 Å^3
• 极化表面积: 71.33 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: 5
• 质子供体: 0
• Log P: 1.07
• LOG S: -5.8
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 5