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

• ChemBase编号: 756071
• 分子式: C19H28N4OS
• 平均质量: 360.51682
• 单一同位素质量: 360.19838254
• SMILES: c12n(nc(c1)CNC(=O)c1cc(sc1)CCC)CCCN(C2)CCC
• Canonical SMILES: CCCN1CCCn2c(C1)cc(n2)CNC(=O)c1csc(c1)CCC
• InChI: InChI=1S/C19H28N4OS/c1-3-6-18-10-15(14-25-18)19(24)20-12-16-11-17-13-22(7-4-2)8-5-9-23(17)21-16/h10-11,14H,3-9,12-13H2,1-2H3,(H,20,24)
• InChIKey: DDVXRMXVRSXRBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-propyl-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: 5-propyl-N-({5-propyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)thiophene-3-carboxamide
• 别名: 5-propyl-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: 14.914331
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.29385737
• LogD (pH = 7.4): 2.0314243
• Log P: 3.2259703
• 摩尔折射率: 114.9032 cm^3
• 极化性: 39.116863 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.21
• LOG S: -4.57
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7