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

• ChemBase编号: 852852
• 分子式: C16H23N5
• 平均质量: 285.38732
• 单一同位素质量: 285.19534576
• SMILES: c1(c(nn(c1)CC=C)C)CN(Cc1c2c(n[nH]1)CCC2)C
• Canonical SMILES: C=CCn1nc(c(c1)CN(Cc1[nH]nc2c1CCC2)C)C
• InChI: InChI=1S/C16H23N5/c1-4-8-21-10-13(12(2)19-21)9-20(3)11-16-14-6-5-7-15(14)17-18-16/h4,10H,1,5-9,11H2,2-3H3,(H,17,18)
• InChIKey: UNZLOFHYBIKVOV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.671363
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6282804
• LogD (pH = 7.4): 1.9177592
• Log P: 2.0353823
• 摩尔折射率: 97.8932 cm^3
• 极化性: 32.264503 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: 1.5
• LOG S: -1.56
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 6