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

• ChemBase编号: 483252
• 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(Cc3[nH]nc(c3)C)CC2)cc1
• Canonical SMILES: Cc1n[nH]c(c1)CN1CCC(CC1)C(=O)Nc1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C22H28N6O/c1-15-13-20(25-24-15)14-27-10-8-18(9-11-27)22(29)23-19-4-6-21(7-5-19)28-17(3)12-16(2)26-28/h4-7,12-13,18H,8-11,14H2,1-3H3,(H,23,29)(H,24,25)
• InChIKey: VBWURORYIZUEGK-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-[(3-methyl-1H-pyrazol-5-yl)methyl]piperidine-4-carboxamide
• IUPAC传统名: N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-[(5-methyl-2H-pyrazol-3-yl)methyl]piperidine-4-carboxamide
• 别名: N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-[(3-methyl-1H-pyrazol-5-yl)methyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.514516
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.010021552
• LogD (pH = 7.4): 1.7030697
• Log P: 2.1943605
• 摩尔折射率: 117.5192 cm^3
• 极化性: 43.97518 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: 2.34
• LOG S: -5.48
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 5