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

• ChemBase编号: 362070
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: n1(nc(cc1C)C)c1c(NC(=O)N2CCC(Cn3nccc3)CC2)cccc1
• Canonical SMILES: O=C(N1CCC(CC1)Cn1cccn1)Nc1ccccc1n1nc(cc1C)C
• InChI: InChI=1S/C21H26N6O/c1-16-14-17(2)27(24-16)20-7-4-3-6-19(20)23-21(28)25-12-8-18(9-13-25)15-26-11-5-10-22-26/h3-7,10-11,14,18H,8-9,12-13,15H2,1-2H3,(H,23,28)
• InChIKey: QCMIFFAXQDETTK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.486312
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4384513
• LogD (pH = 7.4): 2.439835
• Log P: 2.439856
• 摩尔折射率: 122.7364 cm^3
• 极化性: 41.747772 Å^3
• 极化表面积: 67.98 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: 3
• 质子供体: 1
• Log P: 2.88
• LOG S: -4.42
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 4