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

• ChemBase编号: 386985
• 分子式: C24H33N5O3
• 平均质量: 439.55052
• 单一同位素质量: 439.25833994
• SMILES: c12c(nn(c1CCN(C2)CC(=O)N(CC)CC)Cc1cc(OC)ccc1)C(=O)NC1CC1
• Canonical SMILES: CCN(C(=O)CN1CCc2c(C1)c(nn2Cc1cccc(c1)OC)C(=O)NC1CC1)CC
• InChI: InChI=1S/C24H33N5O3/c1-4-28(5-2)22(30)16-27-12-11-21-20(15-27)23(24(31)25-18-9-10-18)26-29(21)14-17-7-6-8-19(13-17)32-3/h6-8,13,18H,4-5,9-12,14-16H2,1-3H3,(H,25,31)
• InChIKey: SWBKZOVVJRSIFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-5-[(diethylcarbamoyl)methyl]-1-[(3-methoxyphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-5-[(diethylcarbamoyl)methyl]-1-[(3-methoxyphenyl)methyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-cyclopropyl-5-[2-(diethylamino)-2-oxoethyl]-1-(3-methoxybenzyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.213305
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6744513
• LogD (pH = 7.4): 1.3753383
• Log P: 1.3982326
• 摩尔折射率: 135.8891 cm^3
• 极化性: 47.155903 Å^3
• 极化表面积: 79.7 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: 2.01
• LOG S: -4.0
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 6