N-cyclopentyl-1-[(4-methoxyphenyl)methyl]-5-[(5-methylfuran-2-yl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 406182
• 分子式: C26H32N4O3
• 平均质量: 448.55728
• 单一同位素质量: 448.2474409
• SMILES: c12c(nn(c1CCN(C2)Cc1oc(cc1)C)Cc1ccc(cc1)OC)C(=O)NC1CCCC1
• Canonical SMILES: COc1ccc(cc1)Cn1nc(c2c1CCN(C2)Cc1ccc(o1)C)C(=O)NC1CCCC1
• InChI: InChI=1S/C26H32N4O3/c1-18-7-10-22(33-18)16-29-14-13-24-23(17-29)25(26(31)27-20-5-3-4-6-20)28-30(24)15-19-8-11-21(32-2)12-9-19/h7-12,20H,3-6,13-17H2,1-2H3,(H,27,31)
• InChIKey: VJLBDJOOIZRPTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-1-[(4-methoxyphenyl)methyl]-5-[(5-methylfuran-2-yl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-cyclopentyl-1-[(4-methoxyphenyl)methyl]-5-[(5-methylfuran-2-yl)methyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-cyclopentyl-1-(4-methoxybenzyl)-5-[(5-methyl-2-furyl)methyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.213346
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.076998
• LogD (pH = 7.4): 3.332604
• Log P: 3.4396422
• 摩尔折射率: 140.0469 cm^3
• 极化性: 48.63414 Å^3
• 极化表面积: 72.53 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: 6
• 质子供体: 1
• Log P: 4.03
• LOG S: -6.0
• 极化表面积: 72.53 Å^2
• 可自由旋转的化学键: 6