4-{3-cyclopropyl-5-[3-(5-methylthiophen-2-yl)-1H-pyrazol-5-yl]-1H-1,2,4-triazol-1-yl}-1-methylpiperidine

• ChemBase编号: 628029
• 分子式: C19H24N6S
• 平均质量: 368.49906
• 单一同位素质量: 368.1783158
• SMILES: c1(nc(nn1C1CCN(CC1)C)C1CC1)c1cc(n[nH]1)c1sc(cc1)C
• Canonical SMILES: CN1CCC(CC1)n1nc(nc1c1[nH]nc(c1)c1ccc(s1)C)C1CC1
• InChI: InChI=1S/C19H24N6S/c1-12-3-6-17(26-12)15-11-16(22-21-15)19-20-18(13-4-5-13)23-25(19)14-7-9-24(2)10-8-14/h3,6,11,13-14H,4-5,7-10H2,1-2H3,(H,21,22)
• InChIKey: CRKKQTNSJQBNFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-cyclopropyl-5-[3-(5-methylthiophen-2-yl)-1H-pyrazol-5-yl]-1H-1,2,4-triazol-1-yl}-1-methylpiperidine
• IUPAC传统名: 4-{3-cyclopropyl-5-[5-(5-methylthiophen-2-yl)-2H-pyrazol-3-yl]-1,2,4-triazol-1-yl}-1-methylpiperidine
• 别名: 4-{3-cyclopropyl-5-[3-(5-methyl-2-thienyl)-1H-pyrazol-5-yl]-1H-1,2,4-triazol-1-yl}-1-methylpiperidine

理论计算性质

JChem

• Acid pKa: 9.798924
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.29736513
• LogD (pH = 7.4): 1.9748106
• Log P: 3.182752
• 摩尔折射率: 126.9871 cm^3
• 极化性: 41.19334 Å^3
• 极化表面积: 62.63 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: 4
• 质子供体: 1
• Log P: 2.5
• LOG S: -3.01
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 4