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

• ChemBase编号: 785043
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: c12n(nc(c1)CCC(=O)NC1CCCC1)CCCN(C2)C(C(=O)N)C
• Canonical SMILES: O=C(NC1CCCC1)CCc1nn2c(c1)CN(CCC2)C(C(=O)N)C
• InChI: InChI=1S/C18H29N5O2/c1-13(18(19)25)22-9-4-10-23-16(12-22)11-15(21-23)7-8-17(24)20-14-5-2-3-6-14/h11,13-14H,2-10,12H2,1H3,(H2,19,25)(H,20,24)
• InChIKey: VOUDQJWOPYCGCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(1-carbamoylethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]-N-cyclopentylpropanamide
• IUPAC传统名: 3-[5-(1-carbamoylethyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]-N-cyclopentylpropanamide
• 别名: 2-[2-[3-(cyclopentylamino)-3-oxopropyl]-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepin-5(6H)-yl]propanamide

理论计算性质

Provided by Chembridge

• LOG S: -2.71
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 2
• Log P: -0.39

JChem

• 摩尔折射率: 107.2956 cm^3
• 极化性: 37.178062 Å^3
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.354
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9045436
• LogD (pH = 7.4): 0.06900297
• Log P: 0.118411735