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

• ChemBase编号: 322996
• 分子式: C18H33N5O
• 平均质量: 335.48752
• 单一同位素质量: 335.2685107
• SMILES: c1(nn2c(c1)CN(CCC(C)(C)C)CCC2)C(=O)NCCN(C)C
• Canonical SMILES: CN(CCNC(=O)c1nn2c(c1)CN(CCC2)CCC(C)(C)C)C
• InChI: InChI=1S/C18H33N5O/c1-18(2,3)7-11-22-9-6-10-23-15(14-22)13-16(20-23)17(24)19-8-12-21(4)5/h13H,6-12,14H2,1-5H3,(H,19,24)
• InChIKey: ZZKQKUZYBUZIHS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.047931
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.9445848
• LogD (pH = 7.4): -0.42244107
• Log P: 1.540715
• 摩尔折射率: 110.7975 cm^3
• 极化性: 38.00011 Å^3
• 极化表面积: 53.4 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: 4
• 质子供体: 1
• Log P: 2.37
• LOG S: -3.67
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 7