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

• ChemBase编号: 697714
• 分子式: C25H32N6O
• 平均质量: 432.56118
• 单一同位素质量: 432.26375967
• SMILES: c1(c(n[nH]c1)C1CCCCC1)CN1CCC(C(=O)Nc2cc(c3[nH]ncc3)ccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1c[nH]nc1C1CCCCC1)Nc1cccc(c1)c1ccn[nH]1
• InChI: InChI=1S/C25H32N6O/c32-25(28-22-8-4-7-20(15-22)23-9-12-26-29-23)19-10-13-31(14-11-19)17-21-16-27-30-24(21)18-5-2-1-3-6-18/h4,7-9,12,15-16,18-19H,1-3,5-6,10-11,13-14,17H2,(H,26,29)(H,27,30)(H,28,32)
• InChIKey: CKGBQQXOPTWZHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-N-[3-(1H-pyrazol-5-yl)phenyl]piperidine-4-carboxamide
• IUPAC传统名: 1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-N-[3-(2H-pyrazol-3-yl)phenyl]piperidine-4-carboxamide
• 别名: 1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-N-[3-(1H-pyrazol-5-yl)phenyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.933622
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.1580307
• LogD (pH = 7.4): 2.9316154
• Log P: 3.842522
• 摩尔折射率: 129.4421 cm^3
• 极化性: 49.612843 Å^3
• 极化表面积: 89.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 3.8
• LOG S: -5.49
• 极化表面积: 89.7 Å^2
• 可自由旋转的化学键: 6