1-{2H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-4-[4-(thiophen-3-yl)-1H-1,2,3-triazol-1-yl]piperidine

• ChemBase编号: 388624
• 分子式: C18H20N6OS
• 平均质量: 368.456
• 单一同位素质量: 368.14193029
• SMILES: c1([nH]nc2c1CCC2)C(=O)N1CCC(n2nnc(c2)c2cscc2)CC1
• Canonical SMILES: O=C(c1[nH]nc2c1CCC2)N1CCC(CC1)n1nnc(c1)c1cscc1
• InChI: InChI=1S/C18H20N6OS/c25-18(17-14-2-1-3-15(14)19-21-17)23-7-4-13(5-8-23)24-10-16(20-22-24)12-6-9-26-11-12/h6,9-11,13H,1-5,7-8H2,(H,19,21)
• InChIKey: RDOWUVRILARTHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-4-[4-(thiophen-3-yl)-1H-1,2,3-triazol-1-yl]piperidine
• IUPAC传统名: 1-{2H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-4-[4-(thiophen-3-yl)-1,2,3-triazol-1-yl]piperidine
• 别名: 3-({4-[4-(3-thienyl)-1H-1,2,3-triazol-1-yl]-1-piperidinyl}carbonyl)-2,4,5,6-tetrahydrocyclopenta[c]pyrazole

理论计算性质

JChem

• Acid pKa: 11.319051
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0473063
• LogD (pH = 7.4): 2.0473568
• Log P: 2.0474093
• 摩尔折射率: 111.6035 cm^3
• 极化性: 38.25488 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.49
• LOG S: -3.15
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 3