N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 829890
• 分子式: C14H20N6OS
• 平均质量: 320.4132
• 单一同位素质量: 320.14193029
• SMILES: c1(sc(nc1)CN1CCCC1)C(=O)NC(c1nc([nH]n1)C)C
• Canonical SMILES: O=C(c1cnc(s1)CN1CCCC1)NC(c1n[nH]c(n1)C)C
• InChI: InChI=1S/C14H20N6OS/c1-9(13-17-10(2)18-19-13)16-14(21)11-7-15-12(22-11)8-20-5-3-4-6-20/h7,9H,3-6,8H2,1-2H3,(H,16,21)(H,17,18,19)
• InChIKey: PXJMRARIDGEDOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
• 别名: N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.028209
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.24657512
• LogD (pH = 7.4): 0.74734163
• Log P: 0.8107638
• 摩尔折射率: 86.3557 cm^3
• 极化性: 31.995127 Å^3
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.22
• LOG S: -3.03
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 5