N-cyclopropyl-3-[5-(2-methylbutanoyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanamide

• ChemBase编号: 582330
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: c12n(nc(c1)CCC(=O)NC1CC1)CCCN(C(=O)C(CC)C)C2
• Canonical SMILES: CCC(C(=O)N1CCCn2c(C1)cc(n2)CCC(=O)NC1CC1)C
• InChI: InChI=1S/C18H28N4O2/c1-3-13(2)18(24)21-9-4-10-22-16(12-21)11-15(20-22)7-8-17(23)19-14-5-6-14/h11,13-14H,3-10,12H2,1-2H3,(H,19,23)
• InChIKey: YRFRGWYLVBSPTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-[5-(2-methylbutanoyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanamide
• IUPAC传统名: N-cyclopropyl-3-[5-(2-methylbutanoyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanamide
• 别名: N-cyclopropyl-3-[5-(2-methylbutanoyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanamide

理论计算性质

JChem

• Acid pKa: 15.25634
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9044051
• LogD (pH = 7.4): 0.904454
• Log P: 0.9044546
• 摩尔折射率: 103.7665 cm^3
• 极化性: 35.727345 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.28
• LOG S: -3.17
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6