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

• ChemBase编号: 839257
• 分子式: C19H21ClFN5
• 平均质量: 373.8549432
• 单一同位素质量: 373.1469516
• SMILES: c1(C2N(Cc3c(c(ccc3Cl)C)F)CCc3c2nc[nH]3)c(n(nc1)C)C
• Canonical SMILES: Clc1ccc(c(c1CN1CCc2c(C1c1cnn(c1C)C)nc[nH]2)F)C
• InChI: InChI=1S/C19H21ClFN5/c1-11-4-5-15(20)14(17(11)21)9-26-7-6-16-18(23-10-22-16)19(26)13-8-24-25(3)12(13)2/h4-5,8,10,19H,6-7,9H2,1-3H3,(H,22,23)
• InChIKey: MXAVHEVTAYZTMO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.937578
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.288329
• LogD (pH = 7.4): 3.1049054
• Log P: 3.1573246
• 摩尔折射率: 113.4168 cm^3
• 极化性: 38.0561 Å^3
• 极化表面积: 49.74 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: 3
• 质子供体: 1
• Log P: 1.51
• LOG S: -2.21
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 3