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

• ChemBase编号: 578778
• 分子式: C17H26N6O3
• 平均质量: 362.42674
• 单一同位素质量: 362.20663872
• SMILES: c1(nn2c(c1)CN(C(=O)C1ON=C(C1)C)CCC2)C(=O)NCCN(C)C
• Canonical SMILES: CN(CCNC(=O)c1nn2c(c1)CN(CCC2)C(=O)C1ON=C(C1)C)C
• InChI: InChI=1S/C17H26N6O3/c1-12-9-15(26-20-12)17(25)22-6-4-7-23-13(11-22)10-14(19-23)16(24)18-5-8-21(2)3/h10,15H,4-9,11H2,1-3H3,(H,18,24)
• InChIKey: LGZXJSOWALFMRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-5-(3-methyl-4,5-dihydro-1,2-oxazole-5-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-methyl-4,5-dihydro-1,2-oxazole-5-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-5-[(3-methyl-4,5-dihydroisoxazol-5-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: 14.02543
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.6889517
• LogD (pH = 7.4): -1.937216
• Log P: -0.7980085
• 摩尔折射率: 107.9967 cm^3
• 极化性: 36.68725 Å^3
• 极化表面积: 92.06 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: 1
• Log P: 0.14
• LOG S: -3.27
• 极化表面积: 92.06 Å^2
• 可自由旋转的化学键: 5