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

• ChemBase编号: 851563
• 分子式: C26H31N5O2
• 平均质量: 445.55664
• 单一同位素质量: 445.24777526
• SMILES: c12c(nn(c1CCN(C2)C(=O)C(C)C)Cc1ccncc1)C(=O)NCCCc1ccccc1
• Canonical SMILES: CC(C(=O)N1CCc2c(C1)c(nn2Cc1ccncc1)C(=O)NCCCc1ccccc1)C
• InChI: InChI=1S/C26H31N5O2/c1-19(2)26(33)30-16-12-23-22(18-30)24(29-31(23)17-21-10-14-27-15-11-21)25(32)28-13-6-9-20-7-4-3-5-8-20/h3-5,7-8,10-11,14-15,19H,6,9,12-13,16-18H2,1-2H3,(H,28,32)
• InChIKey: JKXQLSSPHUJJST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-methylpropanoyl)-N-(3-phenylpropyl)-1-(pyridin-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-(2-methylpropanoyl)-N-(3-phenylpropyl)-1-(pyridin-4-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-isobutyryl-N-(3-phenylpropyl)-1-(4-pyridinylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1
• Log P: 1.4
• LOG S: -6.2

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 13.9895935
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7960148
• LogD (pH = 7.4): 2.965958
• Log P: 2.9687777
• 摩尔折射率: 140.3016 cm^3
• 极化性: 48.915928 Å^3
• 极化表面积: 80.12 Å^2