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

• ChemBase编号: 766859
• 分子式: C23H26F3N5O2
• 平均质量: 461.4800496
• 单一同位素质量: 461.20385976
• SMILES: c1([nH]nc2c1CCCC2)C(=O)N1CCC(n2c(nc3c2ccc(C(F)(F)F)c3)COC)CC1
• Canonical SMILES: COCc1nc2c(n1C1CCN(CC1)C(=O)c1[nH]nc3c1CCCC3)ccc(c2)C(F)(F)F
• InChI: InChI=1S/C23H26F3N5O2/c1-33-13-20-27-18-12-14(23(24,25)26)6-7-19(18)31(20)15-8-10-30(11-9-15)22(32)21-16-4-2-3-5-17(16)28-29-21/h6-7,12,15H,2-5,8-11,13H2,1H3,(H,28,29)
• InChIKey: JDQKEESESJXMJO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.335516
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9387076
• LogD (pH = 7.4): 2.9677677
• Log P: 2.9682019
• 摩尔折射率: 117.7491 cm^3
• 极化性: 44.273067 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: 2.62
• LOG S: -7.03
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 3