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

• ChemBase编号: 630833
• 分子式: C13H19N5
• 平均质量: 245.32346
• 单一同位素质量: 245.16404563
• SMILES: n1[nH]c2c(c1CNC(Cn1cncc1)C)CCC2
• Canonical SMILES: CC(Cn1cncc1)NCc1n[nH]c2c1CCC2
• InChI: InChI=1S/C13H19N5/c1-10(8-18-6-5-14-9-18)15-7-13-11-3-2-4-12(11)16-17-13/h5-6,9-10,15H,2-4,7-8H2,1H3,(H,16,17)
• InChIKey: AKJJTBJVEKNXOA-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-imidazol-1-yl)propan-2-yl]amine
• IUPAC传统名: {1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}[1-(imidazol-1-yl)propan-2-yl]amine
• 别名: 1-(1H-imidazol-1-yl)-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)propan-2-amine

理论计算性质

JChem

• Acid pKa: 15.418374
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.7378255
• LogD (pH = 7.4): 0.2689364
• Log P: 1.0125316
• 摩尔折射率: 71.7432 cm^3
• 极化性: 26.991577 Å^3
• 极化表面积: 58.53 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: 3
• 质子供体: 2
• Log P: 1.07
• LOG S: -0.9
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 5