N-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-1-[2-(piperazin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 771164
• 分子式: C16H25N7OS
• 平均质量: 363.481
• 单一同位素质量: 363.18412946
• SMILES: c1(nnn(c1)CCN1CCNCC1)C(=O)NCCc1nc(sc1)CC
• Canonical SMILES: CCc1scc(n1)CCNC(=O)c1nnn(c1)CCN1CCNCC1
• InChI: InChI=1S/C16H25N7OS/c1-2-15-19-13(12-25-15)3-4-18-16(24)14-11-23(21-20-14)10-9-22-7-5-17-6-8-22/h11-12,17H,2-10H2,1H3,(H,18,24)
• InChIKey: RNUILASTXIKGFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-1-[2-(piperazin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-1-[2-(piperazin-1-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: N-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-1-(2-piperazin-1-ylethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.726573
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.6597352
• LogD (pH = 7.4): -1.3357224
• Log P: 0.488464
• 摩尔折射率: 108.7618 cm^3
• 极化性: 37.103977 Å^3
• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.41
• LOG S: -2.81
• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 8