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

• ChemBase编号: 450301
• 分子式: C17H25N5OS
• 平均质量: 347.4783
• 单一同位素质量: 347.17798145
• SMILES: c1(nn2c(c1)CNCCC2)C(=O)NCC(c1c(ccs1)C)N(C)C
• Canonical SMILES: CN(C(c1sccc1C)CNC(=O)c1nn2c(c1)CNCCC2)C
• InChI: InChI=1S/C17H25N5OS/c1-12-5-8-24-16(12)15(21(2)3)11-19-17(23)14-9-13-10-18-6-4-7-22(13)20-14/h5,8-9,15,18H,4,6-7,10-11H2,1-3H3,(H,19,23)
• InChIKey: KLKQSTNUSBAVLZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 36.96574 Å^3
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.039539
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.851727
• LogD (pH = 7.4): -0.35261977
• Log P: 1.4572448
• 摩尔折射率: 108.8194 cm^3

Provided by Chembridge

• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2
• Log P: 1.05
• LOG S: -2.63