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

• ChemBase编号: 333972
• 分子式: C18H27N5OS
• 平均质量: 361.50488
• 单一同位素质量: 361.19363151
• SMILES: c1(nn2c(c1)CN(CCC2)C)C(=O)NCC(c1c(ccs1)C)N(C)C
• Canonical SMILES: CN1CCCn2c(C1)cc(n2)C(=O)NCC(c1sccc1C)N(C)C
• InChI: InChI=1S/C18H27N5OS/c1-13-6-9-25-17(13)16(21(2)3)11-19-18(24)15-10-14-12-22(4)7-5-8-23(14)20-15/h6,9-10,16H,5,7-8,11-12H2,1-4H3,(H,19,24)
• InChIKey: MKFRCXZDINDYJS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.038901
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3849218
• LogD (pH = 7.4): 0.766054
• Log P: 1.8402927
• 摩尔折射率: 114.1141 cm^3
• 极化性: 38.803524 Å^3

Provided by Chembridge

• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 1.49
• LOG S: -3.11