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

• ChemBase编号: 336150
• 分子式: C28H33N5O2
• 平均质量: 471.59392
• 单一同位素质量: 471.26342532
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)CN1CCC(n2c(nc3c2cccc3)C2OCCC2)CC1
• Canonical SMILES: Cc1n(C)n(c(=O)c1CN1CCC(CC1)n1c(nc2c1cccc2)C1CCCO1)c1ccccc1
• InChI: InChI=1S/C28H33N5O2/c1-20-23(28(34)33(30(20)2)22-9-4-3-5-10-22)19-31-16-14-21(15-17-31)32-25-12-7-6-11-24(25)29-27(32)26-13-8-18-35-26/h3-7,9-12,21,26H,8,13-19H2,1-2H3
• InChIKey: DOMOLZVJZRRSQH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 0
• Log P: 1.98
• LOG S: -4.86
• 极化表面积: 57.22 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5

JChem

• LogD (pH = 5.5): -0.20086302
• LogD (pH = 7.4): 1.4897469
• Log P: 2.9290113
• 摩尔折射率: 137.784 cm^3
• 极化性: 53.9134 Å^3
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0