5-methyl-N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase编号: 712190
• 分子式: C18H25N5OS
• 平均质量: 359.489
• 单一同位素质量: 359.17798145
• SMILES: c1(nn2c(c1)CN(CCC2)C)C(=O)NC(c1nc2c(s1)CCCC2)C
• Canonical SMILES: CN1CCCn2c(C1)cc(n2)C(=O)NC(c1nc2c(s1)CCCC2)C
• InChI: InChI=1S/C18H25N5OS/c1-12(18-20-14-6-3-4-7-16(14)25-18)19-17(24)15-10-13-11-22(2)8-5-9-23(13)21-15/h10,12H,3-9,11H2,1-2H3,(H,19,24)
• InChIKey: HUAOGHSITLBMQR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.905832
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5649007
• LogD (pH = 7.4): 1.9432527
• Log P: 2.0949113
• 摩尔折射率: 110.5195 cm^3
• 极化性: 37.455235 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.54
• LOG S: -3.14
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 3