{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}(methyl){4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}amine

• ChemBase编号: 819811
• 分子式: C17H26N6
• 平均质量: 314.42854
• 单一同位素质量: 314.22189486
• SMILES: n1n2c(cc1CN(Cc1n[nH]c3c1CCCCC3)C)CNCC2
• Canonical SMILES: CN(Cc1n[nH]c2c1CCCCC2)Cc1cc2n(n1)CCNC2
• InChI: InChI=1S/C17H26N6/c1-22(11-13-9-14-10-18-7-8-23(14)21-13)12-17-15-5-3-2-4-6-16(15)19-20-17/h9,18H,2-8,10-12H2,1H3,(H,19,20)
• InChIKey: MEMHMENGRMSBRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}(methyl){4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}amine
• IUPAC传统名: {1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}(methyl){4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}amine
• 别名: (1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)methyl(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)amine

理论计算性质

JChem

• Acid pKa: 15.422961
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8966756
• LogD (pH = 7.4): 1.0692862
• Log P: 1.5018451
• 摩尔折射率: 104.0309 cm^3
• 极化性: 35.143364 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: 1.29
• LOG S: -1.59
• 极化表面积: 61.77 Å^2
• 可自由旋转的化学键: 4