5-fluoro-2-[(2-methoxyphenyl)methyl]-1-[1-(4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)piperidin-4-yl]-1H-1,3-benzodiazole

• ChemBase编号: 355164
• 分子式: C28H30FN5O2
• 平均质量: 487.5685032
• 单一同位素质量: 487.23835345
• SMILES: c1([nH]nc2c1CCCC2)C(=O)N1CCC(n2c(nc3c2ccc(c3)F)Cc2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1Cc1nc2c(n1C1CCN(CC1)C(=O)c1[nH]nc3c1CCCC3)ccc(c2)F
• InChI: InChI=1S/C28H30FN5O2/c1-36-25-9-5-2-6-18(25)16-26-30-23-17-19(29)10-11-24(23)34(26)20-12-14-33(15-13-20)28(35)27-21-7-3-4-8-22(21)31-32-27/h2,5-6,9-11,17,20H,3-4,7-8,12-16H2,1H3,(H,31,32)
• InChIKey: CTHAMPQBILHNMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-2-[(2-methoxyphenyl)methyl]-1-[1-(4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)piperidin-4-yl]-1H-1,3-benzodiazole
• IUPAC传统名: 5-fluoro-2-[(2-methoxyphenyl)methyl]-1-[1-(4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)piperidin-4-yl]-1,3-benzodiazole
• 别名: 3-({4-[5-fluoro-2-(2-methoxybenzyl)-1H-benzimidazol-1-yl]-1-piperidinyl}carbonyl)-4,5,6,7-tetrahydro-2H-indazole

理论计算性质

JChem

• Acid pKa: 11.335517
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7199378
• LogD (pH = 7.4): 4.0763154
• Log P: 4.0838456
• 摩尔折射率: 136.7235 cm^3
• 极化性: 52.369576 Å^3
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.05
• LOG S: -7.6
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 4