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

• ChemBase编号: 775341
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: c1(nn2c(c1)CN(C(=O)c1c(c(O)ccc1)C)CCC2)C(=O)NCCN(C)C
• Canonical SMILES: CN(CCNC(=O)c1nn2c(c1)CN(CCC2)C(=O)c1cccc(c1C)O)C
• InChI: InChI=1S/C20H27N5O3/c1-14-16(6-4-7-18(14)26)20(28)24-9-5-10-25-15(13-24)12-17(22-25)19(27)21-8-11-23(2)3/h4,6-7,12,26H,5,8-11,13H2,1-3H3,(H,21,27)
• InChIKey: LMKKXZGVFDGKCS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.344651
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9650326
• LogD (pH = 7.4): -0.2214123
• Log P: 0.6190174
• 摩尔折射率: 119.864 cm^3
• 极化性: 40.330963 Å^3
• 极化表面积: 90.7 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: 2
• Log P: 1.12
• LOG S: -2.39
• 极化表面积: 90.7 Å^2
• 可自由旋转的化学键: 5