1-[(3-methylthiophen-2-yl)methyl]-4-[3-(propan-2-yl)-1H-pyrazol-5-yl]piperidine

• ChemBase编号: 857324
• 分子式: C17H25N3S
• 平均质量: 303.4655
• 单一同位素质量: 303.17691882
• SMILES: n1[nH]c(cc1C(C)C)C1CCN(Cc2c(ccs2)C)CC1
• Canonical SMILES: CC(c1n[nH]c(c1)C1CCN(CC1)Cc1sccc1C)C
• InChI: InChI=1S/C17H25N3S/c1-12(2)15-10-16(19-18-15)14-4-7-20(8-5-14)11-17-13(3)6-9-21-17/h6,9-10,12,14H,4-5,7-8,11H2,1-3H3,(H,18,19)
• InChIKey: DEZVHPXWBYNBJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methylthiophen-2-yl)methyl]-4-[3-(propan-2-yl)-1H-pyrazol-5-yl]piperidine
• IUPAC传统名: 4-(5-isopropyl-2H-pyrazol-3-yl)-1-[(3-methylthiophen-2-yl)methyl]piperidine
• 别名: 4-(3-isopropyl-1H-pyrazol-5-yl)-1-[(3-methyl-2-thienyl)methyl]piperidine

理论计算性质

JChem

• Acid pKa: 15.033937
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.8039332
• LogD (pH = 7.4): 2.2275434
• Log P: 4.1332583
• 摩尔折射率: 90.7522 cm^3
• 极化性: 34.347965 Å^3
• 极化表面积: 31.92 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: 2
• 质子供体: 1
• Log P: 3.41
• LOG S: -3.32
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 4