4-(4-cyclopropyl-1H-1,2,3-triazol-1-yl)-1-[3-(thiophen-3-yl)-1H-pyrazole-5-carbonyl]piperidine

• ChemBase编号: 580423
• 分子式: C18H20N6OS
• 平均质量: 368.456
• 单一同位素质量: 368.14193029
• SMILES: c1(cc(n[nH]1)c1cscc1)C(=O)N1CCC(n2nnc(c2)C2CC2)CC1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1cscc1)N1CCC(CC1)n1nnc(c1)C1CC1
• InChI: InChI=1S/C18H20N6OS/c25-18(16-9-15(19-20-16)13-5-8-26-11-13)23-6-3-14(4-7-23)24-10-17(21-22-24)12-1-2-12/h5,8-12,14H,1-4,6-7H2,(H,19,20)
• InChIKey: QATIGMNDKDHCAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-cyclopropyl-1H-1,2,3-triazol-1-yl)-1-[3-(thiophen-3-yl)-1H-pyrazole-5-carbonyl]piperidine
• IUPAC传统名: 4-(4-cyclopropyl-1,2,3-triazol-1-yl)-1-[5-(thiophen-3-yl)-2H-pyrazole-3-carbonyl]piperidine
• 别名: 4-(4-cyclopropyl-1H-1,2,3-triazol-1-yl)-1-{[3-(3-thienyl)-1H-pyrazol-5-yl]carbonyl}piperidine

理论计算性质

JChem

• Acid pKa: 9.241622
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0768807
• LogD (pH = 7.4): 2.0709174
• Log P: 2.0769742
• 摩尔折射率: 111.1368 cm^3
• 极化性: 38.326508 Å^3
• 极化表面积: 79.7 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: 1.4
• LOG S: -3.08
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4