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

• ChemBase编号: 676344
• 分子式: C19H28N6O2
• 平均质量: 372.46462
• 单一同位素质量: 372.22737417
• SMILES: c1(nn2c(c1)CN(C(=O)c1c(cc([nH]1)C)C)CCC2)C(=O)NCCN(C)C
• Canonical SMILES: CN(CCNC(=O)c1nn2c(c1)CN(CCC2)C(=O)c1[nH]c(cc1C)C)C
• InChI: InChI=1S/C19H28N6O2/c1-13-10-14(2)21-17(13)19(27)24-7-5-8-25-15(12-24)11-16(22-25)18(26)20-6-9-23(3)4/h10-11,21H,5-9,12H2,1-4H3,(H,20,26)
• InChIKey: KCLWSDAHRLGRNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-N-[2-(dimethylamino)ethyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: 5-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-N-[2-(dimethylamino)ethyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-5-[(3,5-dimethyl-1H-pyrrol-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: 14.007041
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.4640646
• LogD (pH = 7.4): -0.7154807
• Log P: 0.4236865
• 摩尔折射率: 117.6691 cm^3
• 极化性: 39.19923 Å^3
• 极化表面积: 86.26 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: 4
• 质子供体: 2
• Log P: 0.81
• LOG S: -2.61
• 极化表面积: 86.26 Å^2
• 可自由旋转的化学键: 5