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

• ChemBase编号: 513911
• 分子式: C29H31N5O2
• 平均质量: 481.58874
• 单一同位素质量: 481.24777526
• SMILES: c12c(nn(c1CCN(C2)Cc1cc(OC)ccc1)CCc1ccccc1)C(=O)NCc1ncccc1
• Canonical SMILES: COc1cccc(c1)CN1CCc2c(C1)c(nn2CCc1ccccc1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C29H31N5O2/c1-36-25-12-7-10-23(18-25)20-33-16-14-27-26(21-33)28(29(35)31-19-24-11-5-6-15-30-24)32-34(27)17-13-22-8-3-2-4-9-22/h2-12,15,18H,13-14,16-17,19-21H2,1H3,(H,31,35)
• InChIKey: ROTCYZUMJZEHIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3-methoxyphenyl)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-[(3-methoxyphenyl)methyl]-1-(2-phenylethyl)-N-(pyridin-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-(3-methoxybenzyl)-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: 13.954987
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2603207
• LogD (pH = 7.4): 3.5799432
• Log P: 3.7020662
• 摩尔折射率: 152.7816 cm^3
• 极化性: 53.826088 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.69
• LOG S: -6.46
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 8