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

• ChemBase编号: 588361
• 分子式: C24H28N4O3
• 平均质量: 420.50412
• 单一同位素质量: 420.21614078
• SMILES: c12c(nn(c1CCN(C2)Cc1oc(cc1)C)Cc1cc(OC)ccc1)C(=O)NC1CC1
• Canonical SMILES: COc1cccc(c1)Cn1nc(c2c1CCN(C2)Cc1ccc(o1)C)C(=O)NC1CC1
• InChI: InChI=1S/C24H28N4O3/c1-16-6-9-20(31-16)14-27-11-10-22-21(15-27)23(24(29)25-18-7-8-18)26-28(22)13-17-4-3-5-19(12-17)30-2/h3-6,9,12,18H,7-8,10-11,13-15H2,1-2H3,(H,25,29)
• InChIKey: CLQCOHCIWTYVTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-[(3-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-cyclopropyl-1-[(3-methoxyphenyl)methyl]-5-[(5-methylfuran-2-yl)methyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-cyclopropyl-1-(3-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: 14.213317
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2044955
• LogD (pH = 7.4): 2.4472344
• Log P: 2.550505
• 摩尔折射率: 130.8449 cm^3
• 极化性: 44.95642 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: 2.92
• LOG S: -5.24
• 极化表面积: 72.53 Å^2
• 可自由旋转的化学键: 6