1,5-dimethyl-4-({4-[2-(phenoxymethyl)-1H-1,3-benzodiazol-1-yl]piperidin-1-yl}methyl)-2-phenyl-2,3-dihydro-1H-pyrazol-3-one

• ChemBase编号: 831409
• 分子式: C31H33N5O2
• 平均质量: 507.62602
• 单一同位素质量: 507.26342532
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)CN1CCC(n2c(nc3c2cccc3)COc2ccccc2)CC1
• Canonical SMILES: Cc1n(C)n(c(=O)c1CN1CCC(CC1)n1c(COc2ccccc2)nc2c1cccc2)c1ccccc1
• InChI: InChI=1S/C31H33N5O2/c1-23-27(31(37)36(33(23)2)25-11-5-3-6-12-25)21-34-19-17-24(18-20-34)35-29-16-10-9-15-28(29)32-30(35)22-38-26-13-7-4-8-14-26/h3-16,24H,17-22H2,1-2H3
• InChIKey: WSWJJGYBQDCURC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,5-dimethyl-4-({4-[2-(phenoxymethyl)-1H-1,3-benzodiazol-1-yl]piperidin-1-yl}methyl)-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC传统名: 1,5-dimethyl-4-({4-[2-(phenoxymethyl)-1,3-benzodiazol-1-yl]piperidin-1-yl}methyl)-2-phenylpyrazol-3-one
• 别名: 1,5-dimethyl-4-({4-[2-(phenoxymethyl)-1H-benzimidazol-1-yl]-1-piperidinyl}methyl)-2-phenyl-1,2-dihydro-3H-pyrazol-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8676906
• LogD (pH = 7.4): 2.561554
• Log P: 4.0022826
• 摩尔折射率: 150.0064 cm^3
• 极化性: 58.71845 Å^3
• 极化表面积: 53.84 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: 5
• 质子供体: 0
• Log P: 3.13
• LOG S: -6.07
• 极化表面积: 57.22 Å^2
• 可自由旋转的化学键: 7