1-[(3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}phenyl)methyl]-3,5-dimethyl-1H-pyrazole

• ChemBase编号: 435024
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: n1(nc(cc1C)C)Cc1cc(C(=O)N2Cc3c([nH]cn3)CC2)ccc1
• Canonical SMILES: Cc1nn(c(c1)C)Cc1cccc(c1)C(=O)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C19H21N5O/c1-13-8-14(2)24(22-13)10-15-4-3-5-16(9-15)19(25)23-7-6-17-18(11-23)21-12-20-17/h3-5,8-9,12H,6-7,10-11H2,1-2H3,(H,20,21)
• InChIKey: AYAUFBWUVHPYCP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 1.173166
• 摩尔折射率: 108.5297 cm^3
• 极化性: 36.046646 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 12.444684
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6392199
• LogD (pH = 7.4): 1.1564685

Provided by Chembridge

• Log P: 0.43
• LOG S: -2.01
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1