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

• ChemBase编号: 594417
• 分子式: C28H29N5O2
• 平均质量: 467.56216
• 单一同位素质量: 467.23212519
• SMILES: c12c(nn(c1CCN(C2)Cc1ccc(cc1)O)CCc1ccccc1)C(=O)NCc1ncccc1
• Canonical SMILES: Oc1ccc(cc1)CN1CCc2c(C1)c(nn2CCc1ccccc1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C28H29N5O2/c34-24-11-9-22(10-12-24)19-32-16-14-26-25(20-32)27(28(35)30-18-23-8-4-5-15-29-23)31-33(26)17-13-21-6-2-1-3-7-21/h1-12,15,34H,13-14,16-20H2,(H,30,35)
• InChIKey: PULGYBKUXFJSST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4-hydroxyphenyl)methyl]-1-(2-phenylethyl)-N-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-[(4-hydroxyphenyl)methyl]-1-(2-phenylethyl)-N-(pyridin-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-(4-hydroxybenzyl)-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: 9.490549
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1079812
• LogD (pH = 7.4): 3.4288166
• Log P: 3.5561721
• 摩尔折射率: 148.2993 cm^3
• 极化性: 51.91065 Å^3
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.1
• LOG S: -6.32
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 8