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

• ChemBase编号: 760063
• 分子式: C30H31N5O
• 平均质量: 477.60004
• 单一同位素质量: 477.25286064
• SMILES: c12c(nn(c1CCN(C2)C1Cc2c(C1)cccc2)CCc1ccccc1)C(=O)NCc1ncccc1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)C1Cc2c(C1)cccc2)CCc1ccccc1)NCc1ccccn1
• InChI: InChI=1S/C30H31N5O/c36-30(32-20-25-12-6-7-15-31-25)29-27-21-34(26-18-23-10-4-5-11-24(23)19-26)16-14-28(27)35(33-29)17-13-22-8-2-1-3-9-22/h1-12,15,26H,13-14,16-21H2,(H,32,36)
• InChIKey: PAPKBXUGBOEOPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,3-dihydro-1H-inden-2-yl)-1-(2-phenylethyl)-N-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-(2,3-dihydro-1H-inden-2-yl)-1-(2-phenylethyl)-N-(pyridin-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-(2,3-dihydro-1H-inden-2-yl)-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: 13.954996
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5168761
• LogD (pH = 7.4): 3.306635
• Log P: 4.2480545
• 摩尔折射率: 154.0532 cm^3
• 极化性: 54.118126 Å^3
• 极化表面积: 63.05 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: 3.74
• LOG S: -7.63
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7