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

• ChemBase编号: 630535
• 分子式: C22H28N6O
• 平均质量: 392.49732
• 单一同位素质量: 392.23245955
• SMILES: n1(nc(cc1C)C)c1ccc(NC(=O)C2N(Cc3c(nc[nH]3)C)CCCC2)cc1
• Canonical SMILES: Cc1cc(n(n1)c1ccc(cc1)NC(=O)C1CCCCN1Cc1[nH]cnc1C)C
• InChI: InChI=1S/C22H28N6O/c1-15-12-16(2)28(26-15)19-9-7-18(8-10-19)25-22(29)21-6-4-5-11-27(21)13-20-17(3)23-14-24-20/h7-10,12,14,21H,4-6,11,13H2,1-3H3,(H,23,24)(H,25,29)
• InChIKey: TZIWXIQWPVNZTJ-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-[(4-methyl-1H-imidazol-5-yl)methyl]piperidine-2-carboxamide
• IUPAC传统名: N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-[(5-methyl-3H-imidazol-4-yl)methyl]piperidine-2-carboxamide
• 别名: N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-[(4-methyl-1H-imidazol-5-yl)methyl]-2-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.887741
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.54646945
• LogD (pH = 7.4): 2.1099544
• Log P: 2.2389014
• 摩尔折射率: 116.3766 cm^3
• 极化性: 43.985752 Å^3
• 极化表面积: 78.84 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: 2
• Log P: 3.14
• LOG S: -4.78
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 5