N-cyclopentyl-4-[2-(3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-4-oxobutanamide

• ChemBase编号: 821871
• 分子式: C22H28N4O3
• 平均质量: 396.48272
• 单一同位素质量: 396.21614078
• SMILES: n1c2c([nH]c1c1cc(OC)ccc1)CCN(C2)C(=O)CCC(=O)NC1CCCC1
• Canonical SMILES: COc1cccc(c1)c1nc2c([nH]1)CCN(C2)C(=O)CCC(=O)NC1CCCC1
• InChI: InChI=1S/C22H28N4O3/c1-29-17-8-4-5-15(13-17)22-24-18-11-12-26(14-19(18)25-22)21(28)10-9-20(27)23-16-6-2-3-7-16/h4-5,8,13,16H,2-3,6-7,9-12,14H2,1H3,(H,23,27)(H,24,25)
• InChIKey: CHVCYFDQFPGNBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-4-[2-(3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-4-oxobutanamide
• IUPAC传统名: N-cyclopentyl-4-[2-(3-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-4-oxobutanamide
• 别名: N-cyclopentyl-4-[2-(3-methoxyphenyl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]-4-oxobutanamide

理论计算性质

JChem

• Acid pKa: 11.679128
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.082768
• LogD (pH = 7.4): 1.2955202
• Log P: 1.299124
• 摩尔折射率: 120.1922 cm^3
• 极化性: 42.98172 Å^3
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.98
• LOG S: -3.78
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 6