methyl N-{1-[2-(2,4-difluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-1-oxopropan-2-yl}carbamate

• ChemBase编号: 746932
• 分子式: C17H18F2N4O3
• 平均质量: 364.3466264
• 单一同位素质量: 364.1346969
• SMILES: c1(nc2c([nH]1)CCN(C(=O)C(NC(=O)OC)C)C2)c1c(cc(cc1)F)F
• Canonical SMILES: COC(=O)NC(C(=O)N1CCc2c(C1)nc([nH]2)c1ccc(cc1F)F)C
• InChI: InChI=1S/C17H18F2N4O3/c1-9(20-17(25)26-2)16(24)23-6-5-13-14(8-23)22-15(21-13)11-4-3-10(18)7-12(11)19/h3-4,7,9H,5-6,8H2,1-2H3,(H,20,25)(H,21,22)
• InChIKey: QVKBLKWGSZWPDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl N-{1-[2-(2,4-difluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-1-oxopropan-2-yl}carbamate
• IUPAC传统名: methyl N-{1-[2-(2,4-difluorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-1-oxopropan-2-yl}carbamate
• 别名: methyl {2-[2-(2,4-difluorophenyl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]-1-methyl-2-oxoethyl}carbamate (non-preferred name)

理论计算性质

JChem

• Acid pKa: 11.260234
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1102791
• LogD (pH = 7.4): 1.2268947
• Log P: 1.2286732
• 摩尔折射率: 99.0574 cm^3
• 极化性: 34.007076 Å^3
• 极化表面积: 87.32 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: 4
• 质子供体: 2
• Log P: 1.38
• LOG S: -3.04
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 4