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

• ChemBase编号: 503776
• 分子式: C30H33N5O2
• 平均质量: 495.61532
• 单一同位素质量: 495.26342532
• SMILES: c12c(nn(c1CCN(C2)Cc1ccc(cc1)OC)Cc1ccncc1)C(=O)NCCCc1ccccc1
• Canonical SMILES: COc1ccc(cc1)CN1CCc2c(C1)c(nn2Cc1ccncc1)C(=O)NCCCc1ccccc1
• InChI: InChI=1S/C30H33N5O2/c1-37-26-11-9-24(10-12-26)20-34-19-15-28-27(22-34)29(33-35(28)21-25-13-17-31-18-14-25)30(36)32-16-5-8-23-6-3-2-4-7-23/h2-4,6-7,9-14,17-18H,5,8,15-16,19-22H2,1H3,(H,32,36)
• InChIKey: ZKGRVMBCMCFNKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4-methoxyphenyl)methyl]-N-(3-phenylpropyl)-1-(pyridin-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-[(4-methoxyphenyl)methyl]-N-(3-phenylpropyl)-1-(pyridin-4-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-(4-methoxybenzyl)-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

JChem

• Acid pKa: 14.10621
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4863195
• LogD (pH = 7.4): 3.9431875
• Log P: 4.065163
• 摩尔折射率: 157.9048 cm^3
• 极化性: 55.746918 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.87
• LOG S: -6.51
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 9