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

• ChemBase编号: 483462
• 分子式: C13H20N6
• 平均质量: 260.3381
• 单一同位素质量: 260.17494467
• SMILES: n1n2c(cc1CN(Cc1ncc[nH]1)C)CNCCC2
• Canonical SMILES: CN(Cc1ncc[nH]1)Cc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C13H20N6/c1-18(10-13-15-4-5-16-13)9-11-7-12-8-14-3-2-6-19(12)17-11/h4-5,7,14H,2-3,6,8-10H2,1H3,(H,15,16)
• InChIKey: VAFQTXFAJLTJGM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.618495
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.0887995
• LogD (pH = 7.4): -1.8146267
• Log P: -0.5300712
• 摩尔折射率: 85.8982 cm^3
• 极化性: 28.670967 Å^3
• 极化表面积: 61.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.82
• LOG S: -0.7
• 极化表面积: 61.77 Å^2
• 可自由旋转的化学键: 4