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

• ChemBase编号: 586088
• 分子式: C18H26N4OS
• 平均质量: 346.49024
• 单一同位素质量: 346.18273247
• SMILES: c12n(nc(c1)CNC(=O)c1sc(c(c1)C)C)CCCN(C2)CCC
• Canonical SMILES: CCCN1CCCn2c(C1)cc(n2)CNC(=O)c1sc(c(c1)C)C
• InChI: InChI=1S/C18H26N4OS/c1-4-6-21-7-5-8-22-16(12-21)10-15(20-22)11-19-18(23)17-9-13(2)14(3)24-17/h9-10H,4-8,11-12H2,1-3H3,(H,19,23)
• InChIKey: MUMBYDRKGCUEQC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.550512
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.050581
• LogD (pH = 7.4): 1.7881479
• Log P: 2.982694
• 摩尔折射率: 110.6035 cm^3
• 极化性: 37.201122 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 2.68
• LOG S: -4.01
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5