4-ethyl-5-methyl-N-({5-propyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)thiophene-3-carboxamide

• ChemBase编号: 604002
• 分子式: C19H28N4OS
• 平均质量: 360.51682
• 单一同位素质量: 360.19838254
• SMILES: c1(c(c(sc1)C)CC)C(=O)NCc1nn2c(c1)CN(CCC2)CCC
• Canonical SMILES: CCCN1CCCn2c(C1)cc(n2)CNC(=O)c1csc(c1CC)C
• InChI: InChI=1S/C19H28N4OS/c1-4-7-22-8-6-9-23-16(12-22)10-15(21-23)11-20-19(24)18-13-25-14(3)17(18)5-2/h10,13H,4-9,11-12H2,1-3H3,(H,20,24)
• InChIKey: XOXVNRPUUILQIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-5-methyl-N-({5-propyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)thiophene-3-carboxamide
• IUPAC传统名: 4-ethyl-5-methyl-N-({5-propyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)thiophene-3-carboxamide
• 别名: 4-ethyl-5-methyl-N-[(5-propyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]thiophene-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.1392
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.36271006
• LogD (pH = 7.4): 2.100277
• Log P: 3.2948232
• 摩尔折射率: 115.4204 cm^3
• 极化性: 39.033634 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 3.14
• LOG S: -4.51
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6