1-[3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carbonyl]-4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine

• ChemBase编号: 776728
• 分子式: C20H25N5OS
• 平均质量: 383.5104
• 单一同位素质量: 383.17798145
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)N1CCC(c2n(ccn2)C(C)C)CC1
• Canonical SMILES: Cc1ccc(s1)c1n[nH]c(c1)C(=O)N1CCC(CC1)c1nccn1C(C)C
• InChI: InChI=1S/C20H25N5OS/c1-13(2)25-11-8-21-19(25)15-6-9-24(10-7-15)20(26)17-12-16(22-23-17)18-5-4-14(3)27-18/h4-5,8,11-13,15H,6-7,9-10H2,1-3H3,(H,22,23)
• InChIKey: DPWBGRSRYIRVJH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.966171
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5537822
• LogD (pH = 7.4): 3.1824281
• Log P: 3.222864
• 摩尔折射率: 108.4609 cm^3
• 极化性: 41.68263 Å^3
• 极化表面积: 66.81 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: 3
• 质子供体: 1
• Log P: 1.55
• LOG S: -3.32
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4