1-{1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-5-fluoro-2-[(2-methoxyphenyl)methyl]-1H-1,3-benzodiazole

• ChemBase编号: 482517
• 分子式: C26H30FN5O
• 平均质量: 447.5477032
• 单一同位素质量: 447.24343883
• SMILES: c1(nc2c(n1C1CCN(Cc3c(nn(c3)C)C)CC1)ccc(c2)F)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1Cc1nc2c(n1C1CCN(CC1)Cc1cn(nc1C)C)ccc(c2)F
• InChI: InChI=1S/C26H30FN5O/c1-18-20(16-30(2)29-18)17-31-12-10-22(11-13-31)32-24-9-8-21(27)15-23(24)28-26(32)14-19-6-4-5-7-25(19)33-3/h4-9,15-16,22H,10-14,17H2,1-3H3
• InChIKey: BLUMMCFZTWIJHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-5-fluoro-2-[(2-methoxyphenyl)methyl]-1H-1,3-benzodiazole
• IUPAC传统名: 1-{1-[(1,3-dimethylpyrazol-4-yl)methyl]piperidin-4-yl}-5-fluoro-2-[(2-methoxyphenyl)methyl]-1,3-benzodiazole
• 别名: 1-{1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-4-piperidinyl}-5-fluoro-2-(2-methoxybenzyl)-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6052648
• LogD (pH = 7.4): 2.610378
• Log P: 3.7361248
• 摩尔折射率: 139.266 cm^3
• 极化性: 49.854576 Å^3
• 极化表面积: 48.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.86
• LOG S: -5.44
• 极化表面积: 48.11 Å^2
• 可自由旋转的化学键: 5