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

• ChemBase编号: 726171
• 分子式: C12H18N6
• 平均质量: 246.31152
• 单一同位素质量: 246.15929461
• SMILES: n1[nH]c2c(c1CNC(Cn1ncnc1)C)CCC2
• Canonical SMILES: CC(Cn1cncn1)NCc1n[nH]c2c1CCC2
• InChI: InChI=1S/C12H18N6/c1-9(6-18-8-13-7-15-18)14-5-12-10-3-2-4-11(10)16-17-12/h7-9,14H,2-6H2,1H3,(H,16,17)
• InChIKey: RRIAECBVNBIMDK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.418374
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5983683
• LogD (pH = 7.4): 0.11035154
• Log P: 0.648666
• 摩尔折射率: 81.9692 cm^3
• 极化性: 26.115414 Å^3
• 极化表面积: 71.42 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: 2
• Log P: 0.3
• LOG S: -1.55
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 5