1-{3-[2-(3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]propyl}-3,5-dimethyl-1H-pyrazole

• ChemBase编号: 678038
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: n1c2c([nH]c1c1cc(OC)ccc1)CCN(C2)CCCn1nc(cc1C)C
• Canonical SMILES: COc1cccc(c1)c1nc2c([nH]1)CCN(C2)CCCn1nc(cc1C)C
• InChI: InChI=1S/C21H27N5O/c1-15-12-16(2)26(24-15)10-5-9-25-11-8-19-20(14-25)23-21(22-19)17-6-4-7-18(13-17)27-3/h4,6-7,12-13H,5,8-11,14H2,1-3H3,(H,22,23)
• InChIKey: TZHACKNDKNVRSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[2-(3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]propyl}-3,5-dimethyl-1H-pyrazole
• IUPAC传统名: 1-{3-[2-(3-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]propyl}-3,5-dimethylpyrazole
• 别名: 5-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-2-(3-methoxyphenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.192557
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3260922
• LogD (pH = 7.4): 1.5005721
• Log P: 2.0964038
• 摩尔折射率: 129.4946 cm^3
• 极化性: 41.540882 Å^3
• 极化表面积: 58.97 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: 1
• Log P: 3.29
• LOG S: -3.67
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 6