{[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)-1H-pyrazol-4-yl]methyl}({1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl})methylamine

• ChemBase编号: 540232
• 分子式: C17H21ClN6O
• 平均质量: 360.84124
• 单一同位素质量: 360.146537
• SMILES: c1(c(nn(c1Cl)C)c1noc(c1)C)CN(Cc1n[nH]c2c1CCC2)C
• Canonical SMILES: CN(Cc1n[nH]c2c1CCC2)Cc1c(Cl)n(nc1c1noc(c1)C)C
• InChI: InChI=1S/C17H21ClN6O/c1-10-7-14(22-25-10)16-12(17(18)24(3)21-16)8-23(2)9-15-11-5-4-6-13(11)19-20-15/h7H,4-6,8-9H2,1-3H3,(H,19,20)
• InChIKey: QNLLKZXAMUZNJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)-1H-pyrazol-4-yl]methyl}({1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl})methylamine
• IUPAC传统名: {[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)pyrazol-4-yl]methyl}({1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl})methylamine
• 别名: 1-[5-chloro-1-methyl-3-(5-methylisoxazol-3-yl)-1H-pyrazol-4-yl]-N-methyl-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: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8307545
• LogD (pH = 7.4): 2.5053291
• Log P: 2.5264988
• 摩尔折射率: 109.9844 cm^3
• 极化性: 37.619007 Å^3
• 极化表面积: 75.77 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: 5
• 质子供体: 1
• Log P: 1.96
• LOG S: -2.5
• 极化表面积: 75.77 Å^2
• 可自由旋转的化学键: 5