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

• ChemBase编号: 445780
• 分子式: C25H29N5O2
• 平均质量: 431.53006
• 单一同位素质量: 431.23212519
• SMILES: c12c(nn(c1CCN(C2)C(=O)C(C)C)CCc1ccccc1)C(=O)NCc1ncccc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(nn2CCc1ccccc1)C(=O)NCc1ccccn1)C(C)C
• InChI: InChI=1S/C25H29N5O2/c1-18(2)25(32)29-14-12-22-21(17-29)23(24(31)27-16-20-10-6-7-13-26-20)28-30(22)15-11-19-8-4-3-5-9-19/h3-10,13,18H,11-12,14-17H2,1-2H3,(H,27,31)
• InChIKey: OJUNCJOIEUHAFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-methylpropanoyl)-1-(2-phenylethyl)-N-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-(2-methylpropanoyl)-1-(2-phenylethyl)-N-(pyridin-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-isobutyryl-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: 13.839123
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5877113
• LogD (pH = 7.4): 2.6054494
• Log P: 2.605681
• 摩尔折射率: 135.1784 cm^3
• 极化性: 46.99865 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: 1.22
• LOG S: -6.32
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6