1-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-4-[3-(propan-2-yl)-1H-pyrazol-5-yl]piperidine

• ChemBase编号: 399380
• 分子式: C20H33N5
• 平均质量: 343.50952
• 单一同位素质量: 343.27359608
• SMILES: c1(c(n(nc1C)C(C)C)C)CN1CCC(c2cc(n[nH]2)C(C)C)CC1
• Canonical SMILES: CC(c1n[nH]c(c1)C1CCN(CC1)Cc1c(C)nn(c1C)C(C)C)C
• InChI: InChI=1S/C20H33N5/c1-13(2)19-11-20(22-21-19)17-7-9-24(10-8-17)12-18-15(5)23-25(14(3)4)16(18)6/h11,13-14,17H,7-10,12H2,1-6H3,(H,21,22)
• InChIKey: ZFIDSWMVWAVSGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-4-[3-(propan-2-yl)-1H-pyrazol-5-yl]piperidine
• IUPAC传统名: 4-(5-isopropyl-2H-pyrazol-3-yl)-1-[(1-isopropyl-3,5-dimethylpyrazol-4-yl)methyl]piperidine
• 别名: 1-[(1-isopropyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(3-isopropyl-1H-pyrazol-5-yl)piperidine

理论计算性质

JChem

• Acid pKa: 15.0339365
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.2985838
• LogD (pH = 7.4): 2.0355005
• Log P: 3.23913
• 摩尔折射率: 116.6331 cm^3
• 极化性: 39.71796 Å^3
• 极化表面积: 49.74 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: 3
• 质子供体: 1
• Log P: 3.02
• LOG S: -3.28
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 5