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

• ChemBase编号: 753319
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: n1c2c([nH]c1c1cc(OC)ccc1)CCN(C(=O)NC1CCCC1)C2
• Canonical SMILES: COc1cccc(c1)c1nc2c([nH]1)CCN(C2)C(=O)NC1CCCC1
• InChI: InChI=1S/C19H24N4O2/c1-25-15-8-4-5-13(11-15)18-21-16-9-10-23(12-17(16)22-18)19(24)20-14-6-2-3-7-14/h4-5,8,11,14H,2-3,6-7,9-10,12H2,1H3,(H,20,24)(H,21,22)
• InChIKey: MYYYCFVOMOFLLZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.678306
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.731679
• LogD (pH = 7.4): 1.9440626
• Log P: 1.9476583
• 摩尔折射率: 106.1534 cm^3
• 极化性: 37.380157 Å^3
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.01
• LOG S: -4.25
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 3