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

• ChemBase编号: 320121
• 分子式: C30H29N5O2
• 平均质量: 491.58356
• 单一同位素质量: 491.23212519
• SMILES: c1(cc(n[nH]1)c1ccccc1)C(=O)N1CCC(n2c(nc3c2cccc3)Cc2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)Cc1nc2c(n1C1CCN(CC1)C(=O)c1[nH]nc(c1)c1ccccc1)cccc2
• InChI: InChI=1S/C30H29N5O2/c1-37-24-13-11-21(12-14-24)19-29-31-25-9-5-6-10-28(25)35(29)23-15-17-34(18-16-23)30(36)27-20-26(32-33-27)22-7-3-2-4-8-22/h2-14,20,23H,15-19H2,1H3,(H,32,33)
• InChIKey: UWFGMQNWSOYTEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-methoxyphenyl)methyl]-1-[1-(3-phenyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]-1H-1,3-benzodiazole
• IUPAC传统名: 2-[(4-methoxyphenyl)methyl]-1-[1-(5-phenyl-2H-pyrazole-3-carbonyl)piperidin-4-yl]-1,3-benzodiazole
• 别名: 2-(4-methoxybenzyl)-1-{1-[(3-phenyl-1H-pyrazol-5-yl)carbonyl]-4-piperidinyl}-1H-benzimidazole

理论计算性质

Provided by Chembridge

• Log P: 4.87
• LOG S: -7.68
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1

JChem

• 摩尔折射率: 144.2129 cm^3
• 极化性: 57.236744 Å^3
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 9.377063
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.2599225
• LogD (pH = 7.4): 4.6353326
• Log P: 4.648049