[(1,3-dimethyl-1H-pyrazol-4-yl)methyl][2-(4-fluorophenyl)-1-{1-[3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]piperidin-4-yl}ethyl]methylamine

• ChemBase编号: 402447
• 分子式: C28H39FN6O
• 平均质量: 494.6472632
• 单一同位素质量: 494.31693812
• SMILES: c1(C(=O)N2CCC(C(N(Cc3c(nn(c3)C)C)C)Cc3ccc(F)cc3)CC2)[nH]nc(c1)CC(C)C
• Canonical SMILES: CC(Cc1n[nH]c(c1)C(=O)N1CCC(CC1)C(N(Cc1cn(nc1C)C)C)Cc1ccc(cc1)F)C
• InChI: InChI=1S/C28H39FN6O/c1-19(2)14-25-16-26(31-30-25)28(36)35-12-10-22(11-13-35)27(15-21-6-8-24(29)9-7-21)33(4)17-23-18-34(5)32-20(23)3/h6-9,16,18-19,22,27H,10-15,17H2,1-5H3,(H,30,31)
• InChIKey: VVABUKGRVQZMBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1,3-dimethyl-1H-pyrazol-4-yl)methyl][2-(4-fluorophenyl)-1-{1-[3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]piperidin-4-yl}ethyl]methylamine
• IUPAC传统名: [(1,3-dimethylpyrazol-4-yl)methyl][2-(4-fluorophenyl)-1-{1-[5-(2-methylpropyl)-2H-pyrazole-3-carbonyl]piperidin-4-yl}ethyl]methylamine
• 别名: N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2-(4-fluorophenyl)-1-{1-[(3-isobutyl-1H-pyrazol-5-yl)carbonyl]-4-piperidinyl}-N-methylethanamine

理论计算性质

JChem

• Acid pKa: 9.895835
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7074855
• LogD (pH = 7.4): 2.1094184
• Log P: 3.5374284
• 摩尔折射率: 154.4935 cm^3
• 极化性: 53.728893 Å^3
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.88
• LOG S: -6.16
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 8