3-{3-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}-9-methyl-9H-carbazole

• ChemBase编号: 364132
• 分子式: C29H28N4O2
• 平均质量: 464.55822
• 单一同位素质量: 464.22122616
• SMILES: n1(c2c(c3c1cccc3)cc(C(=O)N1CC(c3c(c4cc(OC)ccc4)cn[nH]3)CCC1)cc2)C
• Canonical SMILES: COc1cccc(c1)c1cn[nH]c1C1CCCN(C1)C(=O)c1ccc2c(c1)c1ccccc1n2C
• InChI: InChI=1S/C29H28N4O2/c1-32-26-11-4-3-10-23(26)24-16-20(12-13-27(24)32)29(34)33-14-6-8-21(18-33)28-25(17-30-31-28)19-7-5-9-22(15-19)35-2/h3-5,7,9-13,15-17,21H,6,8,14,18H2,1-2H3,(H,30,31)
• InChIKey: XUBLPSFBMROICB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}-9-methyl-9H-carbazole
• IUPAC传统名: 3-{3-[4-(3-methoxyphenyl)-2H-pyrazol-3-yl]piperidine-1-carbonyl}-9-methylcarbazole
• 别名: 3-({3-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]-1-piperidinyl}carbonyl)-9-methyl-9H-carbazole

理论计算性质

JChem

• Acid pKa: 14.00773
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.5610204
• LogD (pH = 7.4): 4.5610847
• Log P: 4.5610857
• 摩尔折射率: 139.1688 cm^3
• 极化性: 56.092785 Å^3
• 极化表面积: 63.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.82
• LOG S: -8.23
• 极化表面积: 63.15 Å^2
• 可自由旋转的化学键: 3