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

• ChemBase编号: 520793
• 分子式: C16H19N5S
• 平均质量: 313.42056
• 单一同位素质量: 313.13611663
• SMILES: c1(n[nH]c2c1CCC2)CN(Cc1sc(c2n[nH]cc2)cc1)C
• Canonical SMILES: CN(Cc1n[nH]c2c1CCC2)Cc1ccc(s1)c1n[nH]cc1
• InChI: InChI=1S/C16H19N5S/c1-21(10-15-12-3-2-4-13(12)19-20-15)9-11-5-6-16(22-11)14-7-8-17-18-14/h5-8H,2-4,9-10H2,1H3,(H,17,18)(H,19,20)
• InChIKey: CNCHLVYRKGAJDK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -2.95
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 2
• Log P: 2.9

JChem

• 摩尔折射率: 90.4168 cm^3
• 极化性: 34.840767 Å^3
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.343003
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4623902
• LogD (pH = 7.4): 2.8753157
• Log P: 3.043398