2-(3-fluorophenyl)-N-{1-[4-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)phenyl]-1H-pyrazol-4-yl}acetamide

• ChemBase编号: 365671
• 分子式: C27H23FN4O2
• 平均质量: 454.4955232
• 单一同位素质量: 454.18050422
• SMILES: n1(ncc(c1)NC(=O)Cc1cc(F)ccc1)c1ccc(C(=O)N2Cc3c(CC2)cccc3)cc1
• Canonical SMILES: O=C(Nc1cnn(c1)c1ccc(cc1)C(=O)N1CCc2c(C1)cccc2)Cc1cccc(c1)F
• InChI: InChI=1S/C27H23FN4O2/c28-23-7-3-4-19(14-23)15-26(33)30-24-16-29-32(18-24)25-10-8-21(9-11-25)27(34)31-13-12-20-5-1-2-6-22(20)17-31/h1-11,14,16,18H,12-13,15,17H2,(H,30,33)
• InChIKey: YWCMVIFYXODEDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluorophenyl)-N-{1-[4-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)phenyl]-1H-pyrazol-4-yl}acetamide
• IUPAC传统名: N-{1-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]pyrazol-4-yl}-2-(3-fluorophenyl)acetamide
• 别名: N-{1-[4-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)phenyl]-1H-pyrazol-4-yl}-2-(3-fluorophenyl)acetamide

理论计算性质

JChem

• Acid pKa: 11.66505
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.336161
• LogD (pH = 7.4): 4.336148
• Log P: 4.3361707
• 摩尔折射率: 131.015 cm^3
• 极化性: 48.744648 Å^3
• 极化表面积: 67.23 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: 4
• 质子供体: 1
• Log P: 4.61
• LOG S: -7.64
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5