N-methyl-2-[2-(1H-1,2,4-triazol-1-yl)propanamido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

• ChemBase编号: 523559
• 分子式: C15H19N5O2S
• 平均质量: 333.40866
• 单一同位素质量: 333.12594587
• SMILES: c1(c(c2c(s1)CCCC2)C(=O)NC)NC(=O)C(n1ncnc1)C
• Canonical SMILES: CNC(=O)c1c(NC(=O)C(n2cncn2)C)sc2c1CCCC2
• InChI: InChI=1S/C15H19N5O2S/c1-9(20-8-17-7-18-20)13(21)19-15-12(14(22)16-2)10-5-3-4-6-11(10)23-15/h7-9H,3-6H2,1-2H3,(H,16,22)(H,19,21)
• InChIKey: HQDGZBRTVVQTLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[2-(1H-1,2,4-triazol-1-yl)propanamido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• IUPAC传统名: N-methyl-2-[2-(1,2,4-triazol-1-yl)propanamido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• 别名: N-methyl-2-{[2-(1H-1,2,4-triazol-1-yl)propanoyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.05045
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4508803
• LogD (pH = 7.4): 2.4501593
• Log P: 2.4510837
• 摩尔折射率: 100.6524 cm^3
• 极化性: 32.493786 Å^3
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.77
• LOG S: -3.14
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 4