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

• ChemBase编号: 786599
• 分子式: C19H27N5O2S
• 平均质量: 389.51498
• 单一同位素质量: 389.18854613
• SMILES: c1(c(c2c(s1)CCCC2)C(=O)NCC)NC(=O)C(Cn1nc(nc1C)C)C
• Canonical SMILES: CCNC(=O)c1c(NC(=O)C(Cn2nc(nc2C)C)C)sc2c1CCCC2
• InChI: InChI=1S/C19H27N5O2S/c1-5-20-18(26)16-14-8-6-7-9-15(14)27-19(16)22-17(25)11(2)10-24-13(4)21-12(3)23-24/h11H,5-10H2,1-4H3,(H,20,26)(H,22,25)
• InChIKey: GCCMMPSSYVIHIF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.373482
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.4292777
• LogD (pH = 7.4): 3.4297578
• Log P: 3.430215
• 摩尔折射率: 119.2461 cm^3
• 极化性: 39.659687 Å^3
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.54
• LOG S: -5.06
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 6