3-({1-[3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carbonyl]piperidin-4-yl}oxy)pyridine

• ChemBase编号: 313373
• 分子式: C19H20N4O2S
• 平均质量: 368.4527
• 单一同位素质量: 368.1306969
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)N1CCC(CC1)Oc1cnccc1
• Canonical SMILES: Cc1ccc(s1)c1n[nH]c(c1)C(=O)N1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C19H20N4O2S/c1-13-4-5-18(26-13)16-11-17(22-21-16)19(24)23-9-6-14(7-10-23)25-15-3-2-8-20-12-15/h2-5,8,11-12,14H,6-7,9-10H2,1H3,(H,21,22)
• InChIKey: KJNCRQWDOHLJTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({1-[3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carbonyl]piperidin-4-yl}oxy)pyridine
• IUPAC传统名: 3-({1-[5-(5-methylthiophen-2-yl)-2H-pyrazole-3-carbonyl]piperidin-4-yl}oxy)pyridine
• 别名: 3-[(1-{[3-(5-methyl-2-thienyl)-1H-pyrazol-5-yl]carbonyl}-4-piperidinyl)oxy]pyridine

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 1.66
• LOG S: -3.3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4

JChem

• LogD (pH = 5.5): 2.3176558
• LogD (pH = 7.4): 2.3737257
• Log P: 2.3860466
• 摩尔折射率: 101.0324 cm^3
• 极化性: 39.208622 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 8.965183
• 质子受体: 4
• 质子供体: 1