{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}(methyl)({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)amine

• ChemBase编号: 569047
• 分子式: C21H22N6
• 平均质量: 358.43958
• 单一同位素质量: 358.19059473
• SMILES: c12c(cnn1cc(cn2)CN(Cc1n[nH]c2c1CCC2)C)c1ccccc1
• Canonical SMILES: CN(Cc1n[nH]c2c1CCC2)Cc1cnc2n(c1)ncc2c1ccccc1
• InChI: InChI=1S/C21H22N6/c1-26(14-20-17-8-5-9-19(17)24-25-20)12-15-10-22-21-18(11-23-27(21)13-15)16-6-3-2-4-7-16/h2-4,6-7,10-11,13H,5,8-9,12,14H2,1H3,(H,24,25)
• InChIKey: PELJVGDWJCCOCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}(methyl)({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)amine
• IUPAC传统名: {1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}(methyl)({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)amine
• 别名: N-methyl-1-(3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)methanamine

理论计算性质

JChem

• 摩尔折射率: 118.143 cm^3
• 极化性: 41.450245 Å^3
• 极化表面积: 62.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.417602
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2597294
• LogD (pH = 7.4): 3.090255
• Log P: 3.123503

Provided by Chembridge

• 极化表面积: 62.11 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 2.16
• LOG S: -2.65