[(3-tert-butyl-1H-pyrazol-5-yl)methyl](methyl){4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}amine

• ChemBase编号: 755758
• 分子式: C17H28N6
• 平均质量: 316.44442
• 单一同位素质量: 316.23754493
• SMILES: n1n2c(cc1CN(Cc1cc(n[nH]1)C(C)(C)C)C)CNCCC2
• Canonical SMILES: CN(Cc1[nH]nc(c1)C(C)(C)C)Cc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C17H28N6/c1-17(2,3)16-9-13(19-20-16)11-22(4)12-14-8-15-10-18-6-5-7-23(15)21-14/h8-9,18H,5-7,10-12H2,1-4H3,(H,19,20)
• InChIKey: KESSIXKMHDINFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-tert-butyl-1H-pyrazol-5-yl)methyl](methyl){4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}amine
• IUPAC传统名: [(5-tert-butyl-2H-pyrazol-3-yl)methyl](methyl){4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}amine
• 别名: 1-(3-tert-butyl-1H-pyrazol-5-yl)-N-methyl-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 14.423632
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6684893
• LogD (pH = 7.4): 0.40298486
• Log P: 1.6703241
• 摩尔折射率: 105.4752 cm^3
• 极化性: 35.94965 Å^3
• 极化表面积: 61.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.11
• LOG S: -1.45
• 极化表面积: 61.77 Å^2
• 可自由旋转的化学键: 5