4-(2,4-dioxoimidazolidin-1-yl)-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}benzamide

• ChemBase编号: 739554
• 分子式: C18H20N6O3
• 平均质量: 368.3898
• 单一同位素质量: 368.15968853
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)NCc2nn3c(c2)CNCCC3)cc1
• Canonical SMILES: O=C1NC(=O)N(C1)c1ccc(cc1)C(=O)NCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C18H20N6O3/c25-16-11-23(18(27)21-16)14-4-2-12(3-5-14)17(26)20-9-13-8-15-10-19-6-1-7-24(15)22-13/h2-5,8,19H,1,6-7,9-11H2,(H,20,26)(H,21,25,27)
• InChIKey: OSKAAGVPFPAVKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,4-dioxoimidazolidin-1-yl)-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}benzamide
• IUPAC传统名: 4-(2,4-dioxoimidazolidin-1-yl)-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}benzamide
• 别名: 4-(2,4-dioxoimidazolidin-1-yl)-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.202344
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.7786117
• LogD (pH = 7.4): -2.1586196
• Log P: -1.3143442
• 摩尔折射率: 108.7112 cm^3
• 极化性: 36.751034 Å^3
• 极化表面积: 108.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -1.19
• LOG S: -2.18
• 极化表面积: 108.36 Å^2
• 可自由旋转的化学键: 4