N-cyclopentyl-3-{5-[(1-methyl-1H-imidazol-2-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide

• ChemBase编号: 322726
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: c12n(nc(c1)CCC(=O)NC1CCCC1)CCCN(C2)Cc1n(ccn1)C
• Canonical SMILES: O=C(NC1CCCC1)CCc1nn2c(c1)CN(CCC2)Cc1nccn1C
• InChI: InChI=1S/C20H30N6O/c1-24-12-9-21-19(24)15-25-10-4-11-26-18(14-25)13-17(23-26)7-8-20(27)22-16-5-2-3-6-16/h9,12-13,16H,2-8,10-11,14-15H2,1H3,(H,22,27)
• InChIKey: PCEPKVFTKWMZOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-3-{5-[(1-methyl-1H-imidazol-2-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• IUPAC传统名: N-cyclopentyl-3-{5-[(1-methylimidazol-2-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• 别名: N-cyclopentyl-3-{5-[(1-methyl-1H-imidazol-2-yl)methyl]-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: 15.580037
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.56167054
• LogD (pH = 7.4): 0.67939895
• Log P: 0.7814524
• 摩尔折射率: 116.686 cm^3
• 极化性: 40.44058 Å^3
• 极化表面积: 67.98 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: 4
• 质子供体: 1
• Log P: 0.37
• LOG S: -2.22
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 6