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

• ChemBase编号: 621761
• 分子式: C27H30FN5O2
• 平均质量: 475.5578032
• 单一同位素质量: 475.23835345
• SMILES: c1(nc2c(n1C1CCN(C(=O)Cn3nc(cc3C)C)CC1)ccc(c2)F)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1Cc1nc2c(n1C1CCN(CC1)C(=O)Cn1nc(cc1C)C)ccc(c2)F
• InChI: InChI=1S/C27H30FN5O2/c1-18-14-19(2)32(30-18)17-27(34)31-12-10-22(11-13-31)33-24-9-8-21(28)16-23(24)29-26(33)15-20-6-4-5-7-25(20)35-3/h4-9,14,16,22H,10-13,15,17H2,1-3H3
• InChIKey: FNXTVZNCQPLNIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-(4-{5-fluoro-2-[(2-methoxyphenyl)methyl]-1H-1,3-benzodiazol-1-yl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(3,5-dimethylpyrazol-1-yl)-1-(4-{5-fluoro-2-[(2-methoxyphenyl)methyl]-1,3-benzodiazol-1-yl}piperidin-1-yl)ethanone
• 别名: 1-{1-[(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-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): 2.7463598
• LogD (pH = 7.4): 3.105171
• Log P: 3.112682
• 摩尔折射率: 143.5732 cm^3
• 极化性: 51.46234 Å^3
• 极化表面积: 65.18 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: 3.74
• LOG S: -6.68
• 极化表面积: 65.18 Å^2
• 可自由旋转的化学键: 5