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

• ChemBase编号: 492119
• 分子式: C18H24N6O3
• 平均质量: 372.42156
• 单一同位素质量: 372.19098866
• SMILES: c1(nn2c(c1)CN(C(=O)c1ncccc1O)CCC2)C(=O)NCCN(C)C
• Canonical SMILES: CN(CCNC(=O)c1nn2c(c1)CN(CCC2)C(=O)c1ncccc1O)C
• InChI: InChI=1S/C18H24N6O3/c1-22(2)10-7-20-17(26)14-11-13-12-23(8-4-9-24(13)21-14)18(27)16-15(25)5-3-6-19-16/h3,5-6,11,25H,4,7-10,12H2,1-2H3,(H,20,26)
• InChIKey: JFLFTBCUEWZTOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-5-(3-hydroxypyridine-2-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-5-(3-hydroxypyridine-2-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-5-[(3-hydroxypyridin-2-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: 7.47569
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.3579605
• LogD (pH = 7.4): -0.78344846
• Log P: -0.61936575
• 摩尔折射率: 112.2939 cm^3
• 极化性: 37.711742 Å^3
• 极化表面积: 103.59 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: 6
• 质子供体: 2
• Log P: 0.07
• LOG S: -3.28
• 极化表面积: 103.59 Å^2
• 可自由旋转的化学键: 5