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

• ChemBase编号: 445819
• 分子式: C28H30F3N5O2
• 平均质量: 525.5653096
• 单一同位素质量: 525.23515989
• SMILES: c1(nc2c(n1C1CCN(C(=O)c3cc(Cn4nc(cc4C)C)ccc3)CC1)ccc(C(F)(F)F)c2)COC
• Canonical SMILES: COCc1nc2c(n1C1CCN(CC1)C(=O)c1cccc(c1)Cn1nc(cc1C)C)ccc(c2)C(F)(F)F
• InChI: InChI=1S/C28H30F3N5O2/c1-18-13-19(2)35(33-18)16-20-5-4-6-21(14-20)27(37)34-11-9-23(10-12-34)36-25-8-7-22(28(29,30)31)15-24(25)32-26(36)17-38-3/h4-8,13-15,23H,9-12,16-17H2,1-3H3
• InChIKey: NFVSSQDVKXOXGL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8689516
• LogD (pH = 7.4): 3.9006927
• Log P: 3.9011114
• 摩尔折射率: 150.383 cm^3
• 极化性: 52.577843 Å^3
• 极化表面积: 65.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.2
• LOG S: -8.25
• 极化表面积: 65.18 Å^2
• 可自由旋转的化学键: 5