N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-1-[2-(morpholin-4-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 521391
• 分子式: C16H24N6O2S
• 平均质量: 364.46576
• 单一同位素质量: 364.16814504
• SMILES: c1(nnn(c1)CCN1CCOCC1)C(=O)NCCCc1c(ncs1)C
• Canonical SMILES: O=C(c1nnn(c1)CCN1CCOCC1)NCCCc1scnc1C
• InChI: InChI=1S/C16H24N6O2S/c1-13-15(25-12-18-13)3-2-4-17-16(23)14-11-22(20-19-14)6-5-21-7-9-24-10-8-21/h11-12H,2-10H2,1H3,(H,17,23)
• InChIKey: KKSIFPISVZAIAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-1-[2-(morpholin-4-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-1-[2-(morpholin-4-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-1-[2-(4-morpholinyl)ethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.7301
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.2836768
• LogD (pH = 7.4): 0.6200795
• Log P: 0.6608462
• 摩尔折射率: 107.7217 cm^3
• 极化性: 36.30395 Å^3
• 极化表面积: 85.17 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: 7
• 质子供体: 1
• Log P: 0.11
• LOG S: -2.73
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 8