N-(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-1-[2-(piperazin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 551224
• 分子式: C15H21N9OS
• 平均质量: 375.45194
• 单一同位素质量: 375.15897734
• SMILES: c12nc(cn1ncs2)C(NC(=O)c1nnn(c1)CCN1CCNCC1)C
• Canonical SMILES: CC(c1nc2n(c1)ncs2)NC(=O)c1nnn(c1)CCN1CCNCC1
• InChI: InChI=1S/C15H21N9OS/c1-11(12-9-24-15(19-12)26-10-17-24)18-14(25)13-8-23(21-20-13)7-6-22-4-2-16-3-5-22/h8-11,16H,2-7H2,1H3,(H,18,25)
• InChIKey: PHMPKMSMBWJOSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-1-[2-(piperazin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-1-[2-(piperazin-1-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: N-(1-imidazo[2,1-b][1,3,4]thiadiazol-6-ylethyl)-1-(2-piperazin-1-ylethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 极化表面积: 105.27 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 11.63096
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.9998353
• LogD (pH = 7.4): -1.676851
• Log P: 0.14727351
• 摩尔折射率: 129.8314 cm^3
• 极化性: 36.5615 Å^3

Provided by Chembridge

• 极化表面积: 105.27 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 7
• 质子供体: 2
• Log P: -1.25
• LOG S: -2.18