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

• ChemBase编号: 682721
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: n1(c2c(c3nc4c([nH]3)CCNC4)ccc(c2)OC)nc(cc1C)C
• Canonical SMILES: COc1ccc(c(c1)n1nc(cc1C)C)c1nc2c([nH]1)CCNC2
• InChI: InChI=1S/C18H21N5O/c1-11-8-12(2)23(22-11)17-9-13(24-3)4-5-14(17)18-20-15-6-7-19-10-16(15)21-18/h4-5,8-9,19H,6-7,10H2,1-3H3,(H,20,21)
• InChIKey: BDNAAQNDRKMSGY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.13675
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0518485
• LogD (pH = 7.4): 0.6763564
• Log P: 1.5096337
• 摩尔折射率: 104.7038 cm^3
• 极化性: 36.77737 Å^3
• 极化表面积: 67.76 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: 4
• 质子供体: 2
• Log P: 2.17
• LOG S: -2.4
• 极化表面积: 67.76 Å^2
• 可自由旋转的化学键: 3