1-{2-[2-(1-methyl-1H-pyrrol-3-yl)acetamido]ethyl}-N-[1-(thiophen-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 828370
• 分子式: C18H22N6O2S
• 平均质量: 386.47128
• 单一同位素质量: 386.15249497
• SMILES: c1(nnn(c1)CCNC(=O)Cc1cn(cc1)C)C(=O)NC(c1sccc1)C
• Canonical SMILES: O=C(Cc1ccn(c1)C)NCCn1nnc(c1)C(=O)NC(c1cccs1)C
• InChI: InChI=1S/C18H22N6O2S/c1-13(16-4-3-9-27-16)20-18(26)15-12-24(22-21-15)8-6-19-17(25)10-14-5-7-23(2)11-14/h3-5,7,9,11-13H,6,8,10H2,1-2H3,(H,19,25)(H,20,26)
• InChIKey: AWLAIHQQVFHOOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[2-(1-methyl-1H-pyrrol-3-yl)acetamido]ethyl}-N-[1-(thiophen-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-{2-[2-(1-methylpyrrol-3-yl)acetamido]ethyl}-N-[1-(thiophen-2-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-{[(1-methyl-1H-pyrrol-3-yl)acetyl]amino}ethyl)-N-[1-(2-thienyl)ethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.685905
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6940887
• LogD (pH = 7.4): 1.6940691
• Log P: 1.694089
• 摩尔折射率: 114.6138 cm^3
• 极化性: 38.73467 Å^3
• 极化表面积: 93.84 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: 1.45
• LOG S: -5.32
• 极化表面积: 93.84 Å^2
• 可自由旋转的化学键: 8