1-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-3-(trimethyl-1H-pyrazol-1-yl)propan-1-one

• ChemBase编号: 491180
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: n1c2c([nH]c1c1ccccc1)CCN(C(=O)CCn1nc(c(c1C)C)C)C2
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]2)c1ccccc1)CCn1nc(c(c1C)C)C
• InChI: InChI=1S/C21H25N5O/c1-14-15(2)24-26(16(14)3)12-10-20(27)25-11-9-18-19(13-25)23-21(22-18)17-7-5-4-6-8-17/h4-8H,9-13H2,1-3H3,(H,22,23)
• InChIKey: JZZMCTTZKYYVLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-3-(trimethyl-1H-pyrazol-1-yl)propan-1-one
• IUPAC传统名: 1-{2-phenyl-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-3-(trimethylpyrazol-1-yl)propan-1-one
• 别名: 2-phenyl-5-[3-(3,4,5-trimethyl-1H-pyrazol-1-yl)propanoyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.740061
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.805883
• LogD (pH = 7.4): 2.040239
• Log P: 2.0442977
• 摩尔折射率: 127.5877 cm^3
• 极化性: 40.62148 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.92
• LOG S: -4.34
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4