N-cyclopropyl-5-[3-(propan-2-yl)-1,2-oxazole-5-carbonyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase编号: 401495
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: c1(C(=O)N2Cc3n(nc(c3)C(=O)NC3CC3)CCC2)cc(no1)C(C)C
• Canonical SMILES: O=C(c1nn2c(c1)CN(CCC2)C(=O)c1onc(c1)C(C)C)NC1CC1
• InChI: InChI=1S/C18H23N5O3/c1-11(2)14-9-16(26-21-14)18(25)22-6-3-7-23-13(10-22)8-15(20-23)17(24)19-12-4-5-12/h8-9,11-12H,3-7,10H2,1-2H3,(H,19,24)
• InChIKey: IZJAESPNASLXHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-5-[3-(propan-2-yl)-1,2-oxazole-5-carbonyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-5-(3-isopropyl-1,2-oxazole-5-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: N-cyclopropyl-5-[(3-isopropylisoxazol-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: 14.168584
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8171758
• LogD (pH = 7.4): 0.8171773
• Log P: 0.81717736
• 摩尔折射率: 107.1464 cm^3
• 极化性: 35.371727 Å^3
• 极化表面积: 93.26 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: 1
• Log P: 0.44
• LOG S: -2.18
• 极化表面积: 93.26 Å^2
• 可自由旋转的化学键: 4