1-[1-(1,3-dimethyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]-5-fluoro-2-[(2-methoxyphenyl)methyl]-1H-1,3-benzodiazole

• ChemBase编号: 605142
• 分子式: C26H28FN5O2
• 平均质量: 461.5312232
• 单一同位素质量: 461.22270338
• SMILES: c1(n(nc(c1)C)C)C(=O)N1CCC(n2c(nc3c2ccc(c3)F)Cc2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1Cc1nc2c(n1C1CCN(CC1)C(=O)c1cc(nn1C)C)ccc(c2)F
• InChI: InChI=1S/C26H28FN5O2/c1-17-14-23(30(2)29-17)26(33)31-12-10-20(11-13-31)32-22-9-8-19(27)16-21(22)28-25(32)15-18-6-4-5-7-24(18)34-3/h4-9,14,16,20H,10-13,15H2,1-3H3
• InChIKey: CKMRYQLBQMVNBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(1,3-dimethyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]-5-fluoro-2-[(2-methoxyphenyl)methyl]-1H-1,3-benzodiazole
• IUPAC传统名: 1-[1-(2,5-dimethylpyrazole-3-carbonyl)piperidin-4-yl]-5-fluoro-2-[(2-methoxyphenyl)methyl]-1,3-benzodiazole
• 别名: 1-{1-[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-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): 2.6487958
• LogD (pH = 7.4): 3.0052404
• Log P: 3.0127215
• 摩尔折射率: 139.4726 cm^3
• 极化性: 49.41305 Å^3
• 极化表面积: 65.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.05
• LOG S: -6.95
• 极化表面积: 65.18 Å^2
• 可自由旋转的化学键: 4