N-benzyl-5-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}-N,1-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 836957
• 分子式: C28H34FN5O
• 平均质量: 475.6008632
• 单一同位素质量: 475.27473895
• SMILES: c1(c2c(n(n1)C)CCC(C2)N1CCN(Cc2cc(F)ccc2)CC1)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1)C1CCc2c(C1)c(nn2C)C(=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C28H34FN5O/c1-31(19-21-7-4-3-5-8-21)28(35)27-25-18-24(11-12-26(25)32(2)30-27)34-15-13-33(14-16-34)20-22-9-6-10-23(29)17-22/h3-10,17,24H,11-16,18-20H2,1-2H3
• InChIKey: XSRLBWMDTRFWSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-5-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}-N,1-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N-benzyl-5-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: N-benzyl-5-[4-(3-fluorobenzyl)-1-piperazinyl]-N,1-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8055543
• LogD (pH = 7.4): 3.5315626
• Log P: 4.0620923
• 摩尔折射率: 149.8629 cm^3
• 极化性: 52.26778 Å^3
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.87
• LOG S: -4.22
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 6