[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl](methyl){[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}amine

• ChemBase编号: 623310
• 分子式: C18H28N4S
• 平均质量: 332.50672
• 单一同位素质量: 332.20346792
• SMILES: c1(c(nn(c1)CC)C)CN(Cc1scc(c1)CN1CCCC1)C
• Canonical SMILES: CCn1nc(c(c1)CN(Cc1scc(c1)CN1CCCC1)C)C
• InChI: InChI=1S/C18H28N4S/c1-4-22-12-17(15(2)19-22)11-20(3)13-18-9-16(14-23-18)10-21-7-5-6-8-21/h9,12,14H,4-8,10-11,13H2,1-3H3
• InChIKey: GXNOVGOOQMJKKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl](methyl){[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}amine
• IUPAC传统名: [(1-ethyl-3-methylpyrazol-4-yl)methyl](methyl){[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}amine
• 别名: 1-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-N-methyl-N-{[4-(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): -2.0702887
• LogD (pH = 7.4): 1.130872
• Log P: 2.8152294
• 摩尔折射率: 110.4304 cm^3
• 极化性: 37.79388 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