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

• ChemBase编号: 718572
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: n1c2c([nH]c1c1ccc(cc1)OC)CCN(C2)CCC(=O)NC1CC1
• Canonical SMILES: COc1ccc(cc1)c1nc2c([nH]1)CCN(C2)CCC(=O)NC1CC1
• InChI: InChI=1S/C19H24N4O2/c1-25-15-6-2-13(3-7-15)19-21-16-8-10-23(12-17(16)22-19)11-9-18(24)20-14-4-5-14/h2-3,6-7,14H,4-5,8-12H2,1H3,(H,20,24)(H,21,22)
• InChIKey: ULHAXDBSEIVSBI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.324024
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2646624
• LogD (pH = 7.4): 0.5512196
• Log P: 1.0732256
• 摩尔折射率: 106.6097 cm^3
• 极化性: 37.689384 Å^3
• 极化表面积: 70.25 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: 1.36
• LOG S: -2.84
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 6