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

• ChemBase编号: 565869
• 分子式: C20H25N7
• 平均质量: 363.4594
• 单一同位素质量: 363.21714384
• SMILES: c12n(nc(c1)CN(Cc1n[nH]c3c1CCC3)C)CCN(C2)c1ccncc1
• Canonical SMILES: CN(Cc1n[nH]c2c1CCC2)Cc1nn2c(c1)CN(CC2)c1ccncc1
• InChI: InChI=1S/C20H25N7/c1-25(14-20-18-3-2-4-19(18)22-23-20)12-15-11-17-13-26(9-10-27(17)24-15)16-5-7-21-8-6-16/h5-8,11H,2-4,9-10,12-14H2,1H3,(H,22,23)
• InChIKey: CWDUNAKVCRQDTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}(methyl){[5-(pyridin-4-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}amine
• IUPAC传统名: {1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}(methyl){[5-(pyridin-4-yl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}amine
• 别名: N-methyl-1-[5-(4-pyridinyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 15.417598
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3539247
• LogD (pH = 7.4): 0.8405563
• Log P: 1.6692035
• 摩尔折射率: 118.4652 cm^3
• 极化性: 39.76567 Å^3
• 极化表面积: 65.87 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: 1
• Log P: 1.12
• LOG S: -1.8
• 极化表面积: 65.87 Å^2
• 可自由旋转的化学键: 5