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

• ChemBase编号: 691289
• 分子式: C17H20N6
• 平均质量: 308.3809
• 单一同位素质量: 308.17494467
• SMILES: n1n(cc(n1)CN(Cc1n[nH]c2c1CCC2)C)c1ccccc1
• Canonical SMILES: CN(Cc1n[nH]c2c1CCC2)Cc1nnn(c1)c1ccccc1
• InChI: InChI=1S/C17H20N6/c1-22(12-17-15-8-5-9-16(15)19-20-17)10-13-11-23(21-18-13)14-6-3-2-4-7-14/h2-4,6-7,11H,5,8-10,12H2,1H3,(H,19,20)
• InChIKey: UOPIVAOFONRHIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}(methyl)[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]amine
• IUPAC传统名: {1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}(methyl)[(1-phenyl-1,2,3-triazol-4-yl)methyl]amine
• 别名: N-methyl-1-(1-phenyl-1H-1,2,3-triazol-4-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: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.381502
• LogD (pH = 7.4): 2.5797496
• Log P: 2.5829654
• 摩尔折射率: 91.4877 cm^3
• 极化性: 34.61518 Å^3
• 极化表面积: 62.63 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: 2.65
• LOG S: -2.7
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 5