(1H-imidazol-2-ylmethyl)(methyl){[5-(2-phenylethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}amine

• ChemBase编号: 592286
• 分子式: C21H28N6
• 平均质量: 364.48722
• 单一同位素质量: 364.23754493
• SMILES: c12n(nc(c1)CN(Cc1ncc[nH]1)C)CCCN(C2)CCc1ccccc1
• Canonical SMILES: CN(Cc1ncc[nH]1)Cc1nn2c(c1)CN(CCC2)CCc1ccccc1
• InChI: InChI=1S/C21H28N6/c1-25(17-21-22-9-10-23-21)15-19-14-20-16-26(11-5-12-27(20)24-19)13-8-18-6-3-2-4-7-18/h2-4,6-7,9-10,14H,5,8,11-13,15-17H2,1H3,(H,22,23)
• InChIKey: ASRJSMCQKYIOAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1H-imidazol-2-ylmethyl)(methyl){[5-(2-phenylethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}amine
• IUPAC传统名: (1H-imidazol-2-ylmethyl)(methyl){[5-(2-phenylethyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}amine
• 别名: (1H-imidazol-2-ylmethyl)methyl{[5-(2-phenylethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}amine

理论计算性质

JChem

• Acid pKa: 12.618464
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4093597
• LogD (pH = 7.4): 1.0109624
• Log P: 1.866111
• 摩尔折射率: 120.5605 cm^3
• 极化性: 41.883453 Å^3
• 极化表面积: 52.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.58
• LOG S: -2.2
• 极化表面积: 52.98 Å^2
• 可自由旋转的化学键: 7