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

• ChemBase编号: 443593
• 分子式: C18H26N4S
• 平均质量: 330.49084
• 单一同位素质量: 330.18781785
• SMILES: c1(n[nH]c2c1CCC2)CN(Cc1scc(c1)CN1CCCC1)C
• Canonical SMILES: CN(Cc1n[nH]c2c1CCC2)Cc1scc(c1)CN1CCCC1
• InChI: InChI=1S/C18H26N4S/c1-21(12-18-16-5-4-6-17(16)19-20-18)11-15-9-14(13-23-15)10-22-7-2-3-8-22/h9,13H,2-8,10-12H2,1H3,(H,19,20)
• InChIKey: KAQSRMLPHSVFCT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.4176
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.107207
• LogD (pH = 7.4): 1.5838904
• Log P: 3.0566263
• 摩尔折射率: 98.2648 cm^3
• 极化性: 37.067577 Å^3
• 极化表面积: 35.16 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: 2.72
• LOG S: -2.92
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 6