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

• ChemBase编号: 486196
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: c1(nn2c(c1)CN(C(=O)c1c(ccnc1)C)CCC2)C(=O)NCCN(C)C
• Canonical SMILES: CN(CCNC(=O)c1nn2c(c1)CN(CCC2)C(=O)c1cnccc1C)C
• InChI: InChI=1S/C19H26N6O2/c1-14-5-6-20-12-16(14)19(27)24-8-4-9-25-15(13-24)11-17(22-25)18(26)21-7-10-23(2)3/h5-6,11-12H,4,7-10,13H2,1-3H3,(H,21,26)
• InChIKey: NUBYHTMMFDTDEB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.046474
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.9274685
• LogD (pH = 7.4): -1.1332221
• Log P: 0.006567506
• 摩尔折射率: 115.7262 cm^3
• 极化性: 38.825317 Å^3
• 极化表面积: 83.36 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: 5
• 质子供体: 1
• Log P: 0.2
• LOG S: -3.38
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 5