N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-[2-(1-methyl-1H-pyrrol-3-yl)acetyl]piperidine-4-carboxamide

• ChemBase编号: 522835
• 分子式: C24H29N5O2
• 平均质量: 419.51936
• 单一同位素质量: 419.23212519
• SMILES: n1(nc(cc1C)C)c1ccc(NC(=O)C2CCN(C(=O)Cc3cn(cc3)C)CC2)cc1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)Cc1ccn(c1)C)Nc1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C24H29N5O2/c1-17-14-18(2)29(26-17)22-6-4-21(5-7-22)25-24(31)20-9-12-28(13-10-20)23(30)15-19-8-11-27(3)16-19/h4-8,11,14,16,20H,9-10,12-13,15H2,1-3H3,(H,25,31)
• InChIKey: FLDOFDIXSYIFIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-[2-(1-methyl-1H-pyrrol-3-yl)acetyl]piperidine-4-carboxamide
• IUPAC传统名: N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-[2-(1-methylpyrrol-3-yl)acetyl]piperidine-4-carboxamide
• 别名: N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-[(1-methyl-1H-pyrrol-3-yl)acetyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.222573
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4778118
• LogD (pH = 7.4): 2.4791098
• Log P: 2.4791265
• 摩尔折射率: 123.3988 cm^3
• 极化性: 46.395725 Å^3
• 极化表面积: 72.16 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: 5
• 质子供体: 1
• Log P: 3.6
• LOG S: -6.7
• 极化表面积: 72.16 Å^2
• 可自由旋转的化学键: 5