4-{4-[2-(3-fluorophenyl)acetamido]-1H-pyrazol-1-yl}-N-[2-(7-methyl-1H-1,3-benzodiazol-2-yl)ethyl]benzamide

• ChemBase编号: 421360
• 分子式: C28H25FN6O2
• 平均质量: 496.5355032
• 单一同位素质量: 496.20230229
• SMILES: n1(ncc(c1)NC(=O)Cc1cc(F)ccc1)c1ccc(C(=O)NCCc2nc3c([nH]2)c(ccc3)C)cc1
• Canonical SMILES: O=C(Cc1cccc(c1)F)Nc1cnn(c1)c1ccc(cc1)C(=O)NCCc1nc2c([nH]1)c(C)ccc2
• InChI: InChI=1S/C28H25FN6O2/c1-18-4-2-7-24-27(18)34-25(33-24)12-13-30-28(37)20-8-10-23(11-9-20)35-17-22(16-31-35)32-26(36)15-19-5-3-6-21(29)14-19/h2-11,14,16-17H,12-13,15H2,1H3,(H,30,37)(H,32,36)(H,33,34)
• InChIKey: TXHQCRPBCFOCIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[2-(3-fluorophenyl)acetamido]-1H-pyrazol-1-yl}-N-[2-(7-methyl-1H-1,3-benzodiazol-2-yl)ethyl]benzamide
• IUPAC传统名: 4-{4-[2-(3-fluorophenyl)acetamido]pyrazol-1-yl}-N-[2-(4-methyl-3H-1,3-benzodiazol-2-yl)ethyl]benzamide
• 别名: 4-(4-{[(3-fluorophenyl)acetyl]amino}-1H-pyrazol-1-yl)-N-[2-(7-methyl-1H-benzimidazol-2-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 11.551108
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.6476955
• LogD (pH = 7.4): 4.168065
• Log P: 4.1824646
• 摩尔折射率: 140.7868 cm^3
• 极化性: 53.71408 Å^3
• 极化表面积: 104.7 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 4.06
• LOG S: -8.63
• 极化表面积: 104.7 Å^2
• 可自由旋转的化学键: 8