3-{5-cycloheptyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-N-cyclopropylpropanamide

• ChemBase编号: 514872
• 分子式: C20H32N4O
• 平均质量: 344.49428
• 单一同位素质量: 344.25761166
• SMILES: c12n(nc(c1)CCC(=O)NC1CC1)CCCN(C2)C1CCCCCC1
• Canonical SMILES: O=C(NC1CC1)CCc1nn2c(c1)CN(CCC2)C1CCCCCC1
• InChI: InChI=1S/C20H32N4O/c25-20(21-16-8-9-16)11-10-17-14-19-15-23(12-5-13-24(19)22-17)18-6-3-1-2-4-7-18/h14,16,18H,1-13,15H2,(H,21,25)
• InChIKey: KOWQZWGSJSAPSQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.355178
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.3236688
• LogD (pH = 7.4): 1.4482087
• Log P: 2.2333086
• 摩尔折射率: 111.3081 cm^3
• 极化性: 38.905308 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 1.98
• LOG S: -3.4
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5