{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}(methyl){[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}amine

• ChemBase编号: 578068
• 分子式: C19H23N5
• 平均质量: 321.41942
• 单一同位素质量: 321.19534576
• SMILES: c1(n[nH]c2c1CCC2)CN(Cc1c(Cn2nccc2)cccc1)C
• Canonical SMILES: CN(Cc1n[nH]c2c1CCC2)Cc1ccccc1Cn1cccn1
• InChI: InChI=1S/C19H23N5/c1-23(14-19-17-8-4-9-18(17)21-22-19)12-15-6-2-3-7-16(15)13-24-11-5-10-20-24/h2-3,5-7,10-11H,4,8-9,12-14H2,1H3,(H,21,22)
• InChIKey: DYWLFSXZMIKUGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}(methyl){[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}amine
• IUPAC传统名: {1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}(methyl){[2-(pyrazol-1-ylmethyl)phenyl]methyl}amine
• 别名: N-methyl-1-[2-(1H-pyrazol-1-ylmethyl)phenyl]-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 15.417602
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2394508
• LogD (pH = 7.4): 2.733486
• Log P: 2.948884
• 摩尔折射率: 108.8072 cm^3
• 极化性: 36.58149 Å^3
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.8
• LOG S: -2.93
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 6