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

• ChemBase编号: 537244
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: c12n(nc(c1)CCC(=O)NC1CCCC1)CCCN(C2)Cc1nc[nH]c1
• Canonical SMILES: O=C(NC1CCCC1)CCc1nn2c(c1)CN(CCC2)Cc1c[nH]cn1
• InChI: InChI=1S/C19H28N6O/c26-19(22-15-4-1-2-5-15)7-6-16-10-18-13-24(8-3-9-25(18)23-16)12-17-11-20-14-21-17/h10-11,14-15H,1-9,12-13H2,(H,20,21)(H,22,26)
• InChIKey: QINBEZDLUSNLPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-3-[5-(1H-imidazol-4-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanamide
• IUPAC传统名: N-cyclopentyl-3-[5-(1H-imidazol-4-ylmethyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanamide
• 别名: N-cyclopentyl-3-[5-(1H-imidazol-4-ylmethyl)-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: 12.907413
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1231418
• LogD (pH = 7.4): 0.36517742
• Log P: 0.56608176
• 摩尔折射率: 111.9401 cm^3
• 极化性: 38.68074 Å^3
• 极化表面积: 78.84 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: 2
• Log P: -0.49
• LOG S: -2.69
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 6