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

• ChemBase编号: 856418
• 分子式: C17H23N3OS
• 平均质量: 317.44902
• 单一同位素质量: 317.15618337
• SMILES: c1(n[nH]c2c1CCC2)CN(Cc1sc(cc1)C1OCCC1)C
• Canonical SMILES: CN(Cc1n[nH]c2c1CCC2)Cc1ccc(s1)C1CCCO1
• InChI: InChI=1S/C17H23N3OS/c1-20(11-15-13-4-2-5-14(13)18-19-15)10-12-7-8-17(22-12)16-6-3-9-21-16/h7-8,16H,2-6,9-11H2,1H3,(H,18,19)
• InChIKey: UVVPJDLZCWDWNL-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-(oxolan-2-yl)thiophen-2-yl]methyl}amine
• IUPAC传统名: {1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}(methyl){[5-(oxolan-2-yl)thiophen-2-yl]methyl}amine
• 别名: N-methyl-1-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-yl)-N-{[5-(tetrahydrofuran-2-yl)-2-thienyl]methyl}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): 1.7698894
• LogD (pH = 7.4): 3.063977
• Log P: 3.1832128
• 摩尔折射率: 90.7435 cm^3
• 极化性: 34.396843 Å^3
• 极化表面积: 41.15 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: 1
• Log P: 2.71
• LOG S: -2.82
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 5