1-[2-(3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-4-methylpentane-1,2-dione

• ChemBase编号: 783184
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: n1c2c([nH]c1c1cc(OC)ccc1)CCN(C(=O)C(=O)CC(C)C)C2
• Canonical SMILES: COc1cccc(c1)c1nc2c([nH]1)CCN(C2)C(=O)C(=O)CC(C)C
• InChI: InChI=1S/C19H23N3O3/c1-12(2)9-17(23)19(24)22-8-7-15-16(11-22)21-18(20-15)13-5-4-6-14(10-13)25-3/h4-6,10,12H,7-9,11H2,1-3H3,(H,20,21)
• InChIKey: UJTINDKKMWDUPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-4-methylpentane-1,2-dione
• IUPAC传统名: 1-[2-(3-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-4-methylpentane-1,2-dione
• 别名: 1-[2-(3-methoxyphenyl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]-4-methyl-1-oxopentan-2-one

理论计算性质

JChem

• Acid pKa: 11.679002
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2079182
• LogD (pH = 7.4): 2.4205678
• Log P: 2.4241693
• 摩尔折射率: 105.2893 cm^3
• 极化性: 37.047356 Å^3
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.74
• LOG S: -3.17
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 5