N-ethyl-2-[2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)acetamido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

• ChemBase编号: 515111
• 分子式: C15H19N5O3S
• 平均质量: 349.40806
• 单一同位素质量: 349.12086049
• SMILES: c1(c(c2c(s1)CCCC2)C(=O)NCC)NC(=O)Cc1[nH]c(=O)[nH]n1
• Canonical SMILES: CCNC(=O)c1c(NC(=O)Cc2n[nH]c(=O)[nH]2)sc2c1CCCC2
• InChI: InChI=1S/C15H19N5O3S/c1-2-16-13(22)12-8-5-3-4-6-9(8)24-14(12)18-11(21)7-10-17-15(23)20-19-10/h2-7H2,1H3,(H,16,22)(H,18,21)(H2,17,19,20,23)
• InChIKey: NSMPXPURSAWSSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-[2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)acetamido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• IUPAC传统名: N-ethyl-2-[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)acetamido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• 别名: N-ethyl-2-{[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)acetyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.461193
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 2.3784885
• LogD (pH = 7.4): 2.3455348
• Log P: 2.3789277
• 摩尔折射率: 90.1967 cm^3
• 极化性: 33.06471 Å^3
• 极化表面积: 111.69 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: 4
• 质子供体: 4
• Log P: 1.19
• LOG S: -2.76
• 极化表面积: 119.74 Å^2
• 可自由旋转的化学键: 5