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

• ChemBase编号: 469011
• 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)C2CCN(Cc3nc(c[nH]3)C)CC2)cc1
• Canonical SMILES: Cc1c[nH]c(n1)CN1CCC(CC1)C(=O)Nc1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C22H28N6O/c1-15-12-17(3)28(26-15)20-6-4-19(5-7-20)25-22(29)18-8-10-27(11-9-18)14-21-23-13-16(2)24-21/h4-7,12-13,18H,8-11,14H2,1-3H3,(H,23,24)(H,25,29)
• InChIKey: YGNWFZHYLYEFFS-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-2-yl)methyl]piperidine-4-carboxamide
• IUPAC传统名: N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-[(4-methyl-1H-imidazol-2-yl)methyl]piperidine-4-carboxamide
• 别名: N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-[(4-methyl-1H-imidazol-2-yl)methyl]piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.984733
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.32421395
• LogD (pH = 7.4): 1.7385658
• Log P: 1.9248717
• 摩尔折射率: 116.2361 cm^3
• 极化性: 43.986546 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: 4
• 质子供体: 2
• Log P: 2.51
• LOG S: -4.21
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 5