N-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-1-[2-(piperazin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 783262
• 分子式: C17H25N7OS
• 平均质量: 375.4917
• 单一同位素质量: 375.18412946
• SMILES: c1(nnn(c1)CCN1CCNCC1)C(=O)NCCc1nc2c(s1)CCC2
• Canonical SMILES: O=C(c1nnn(c1)CCN1CCNCC1)NCCc1sc2c(n1)CCC2
• InChI: InChI=1S/C17H25N7OS/c25-17(19-5-4-16-20-13-2-1-3-15(13)26-16)14-12-24(22-21-14)11-10-23-8-6-18-7-9-23/h12,18H,1-11H2,(H,19,25)
• InChIKey: ICUIJKSXBWBAHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-1-[2-(piperazin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-1-[2-(piperazin-1-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: N-[2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)ethyl]-1-(2-piperazin-1-ylethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

Provided by Chembridge

• Log P: 0.48
• LOG S: -2.35
• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 2

JChem

• 摩尔折射率: 111.9389 cm^3
• 极化性: 38.141663 Å^3
• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 11.726185
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.4768744
• LogD (pH = 7.4): -1.1535782
• Log P: 0.67059886