[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl](methyl){[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}amine

• ChemBase编号: 381641
• 分子式: C18H28N4S
• 平均质量: 332.50672
• 单一同位素质量: 332.20346792
• SMILES: c1(c(n(nc1)CC)C)CN(Cc1sc(cc1)CN1CCCC1)C
• Canonical SMILES: CCn1ncc(c1C)CN(Cc1ccc(s1)CN1CCCC1)C
• InChI: InChI=1S/C18H28N4S/c1-4-22-15(2)16(11-19-22)12-20(3)13-17-7-8-18(23-17)14-21-9-5-6-10-21/h7-8,11H,4-6,9-10,12-14H2,1-3H3
• InChIKey: ALTFSIGVDYGZNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl](methyl){[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}amine
• IUPAC传统名: [(1-ethyl-5-methylpyrazol-4-yl)methyl](methyl){[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}amine
• 别名: 1-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-N-methyl-N-{[5-(pyrrolidin-1-ylmethyl)-2-thienyl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.972479
• LogD (pH = 7.4): 1.1241745
• Log P: 3.01586
• 摩尔折射率: 110.7727 cm^3
• 极化性: 37.798023 Å^3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.44
• LOG S: -2.7
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 7