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

• ChemBase编号: 358262
• 分子式: C26H37N5O3
• 平均质量: 467.60368
• 单一同位素质量: 467.28964007
• SMILES: c12c(nn(c1CCN(C2)CC(=O)N(CC)CC)Cc1ccc(cc1)OC)C(=O)NC1CCCC1
• Canonical SMILES: CCN(C(=O)CN1CCc2c(C1)c(nn2Cc1ccc(cc1)OC)C(=O)NC1CCCC1)CC
• InChI: InChI=1S/C26H37N5O3/c1-4-30(5-2)24(32)18-29-15-14-23-22(17-29)25(26(33)27-20-8-6-7-9-20)28-31(23)16-19-10-12-21(34-3)13-11-19/h10-13,20H,4-9,14-18H2,1-3H3,(H,27,33)
• InChIKey: VGXCWGHEYZGMNG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.213334
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5491912
• LogD (pH = 7.4): 2.2635486
• Log P: 2.28737
• 摩尔折射率: 145.0911 cm^3
• 极化性: 50.83259 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: 3.13
• LOG S: -4.75
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 6