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

• ChemBase编号: 463251
• 分子式: C27H27N5O2S
• 平均质量: 485.60058
• 单一同位素质量: 485.18854613
• SMILES: c12c(nn(c1CCN(C2)C(=O)Cc1sccc1)CCc1ccccc1)C(=O)NCc1ncccc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(nn2CCc1ccccc1)C(=O)NCc1ccccn1)Cc1cccs1
• InChI: InChI=1S/C27H27N5O2S/c33-25(17-22-10-6-16-35-22)31-14-12-24-23(19-31)26(27(34)29-18-21-9-4-5-13-28-21)30-32(24)15-11-20-7-2-1-3-8-20/h1-10,13,16H,11-12,14-15,17-19H2,(H,29,34)
• InChIKey: CIGJPFQEJCZKOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-phenylethyl)-N-(pyridin-2-ylmethyl)-5-[2-(thiophen-2-yl)acetyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 1-(2-phenylethyl)-N-(pyridin-2-ylmethyl)-5-[2-(thiophen-2-yl)acetyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-(2-phenylethyl)-N-(2-pyridinylmethyl)-5-(2-thienylacetyl)-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): 3.0914106
• LogD (pH = 7.4): 3.1091485
• Log P: 3.10938
• 摩尔折射率: 147.5888 cm^3
• 极化性: 51.56625 Å^3
• 极化表面积: 80.12 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: 5
• 质子供体: 1
• Log P: 3.99
• LOG S: -7.4
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 8