N-{[7-(3-chlorothiophene-2-carbonyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}-2-methylbutanamide

• ChemBase编号: 569438
• 分子式: C17H22ClN5O2S
• 平均质量: 395.90688
• 单一同位素质量: 395.11827365
• SMILES: c1(C(=O)N2CCc3n(c(nn3)CNC(=O)C(CC)C)CC2)c(ccs1)Cl
• Canonical SMILES: CCC(C(=O)NCc1nnc2n1CCN(CC2)C(=O)c1sccc1Cl)C
• InChI: InChI=1S/C17H22ClN5O2S/c1-3-11(2)16(24)19-10-14-21-20-13-4-6-22(7-8-23(13)14)17(25)15-12(18)5-9-26-15/h5,9,11H,3-4,6-8,10H2,1-2H3,(H,19,24)
• InChIKey: NDJDLUASOVRLDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(3-chlorothiophene-2-carbonyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}-2-methylbutanamide
• IUPAC传统名: N-{[7-(3-chlorothiophene-2-carbonyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}-2-methylbutanamide
• 别名: N-({7-[(3-chloro-2-thienyl)carbonyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-2-methylbutanamide

理论计算性质

JChem

• Acid pKa: 12.527484
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5018623
• LogD (pH = 7.4): 1.5019147
• Log P: 1.5019183
• 摩尔折射率: 102.4088 cm^3
• 极化性: 38.276367 Å^3
• 极化表面积: 80.12 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: 1
• Log P: 0.29
• LOG S: -4.43
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4