[(3-methylthiophen-2-yl)methyl]({[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl})(pyridin-2-ylmethyl)amine

• ChemBase编号: 558960
• 分子式: C20H20N4S2
• 平均质量: 380.5296
• 单一同位素质量: 380.11293866
• SMILES: c1(c2[nH]ncc2)sc(cc1)CN(Cc1c(ccs1)C)Cc1ncccc1
• Canonical SMILES: Cc1ccsc1CN(Cc1ccc(s1)c1[nH]ncc1)Cc1ccccn1
• InChI: InChI=1S/C20H20N4S2/c1-15-8-11-25-20(15)14-24(12-16-4-2-3-9-21-16)13-17-5-6-19(26-17)18-7-10-22-23-18/h2-11H,12-14H2,1H3,(H,22,23)
• InChIKey: IQAMVPHMPRUBAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-methylthiophen-2-yl)methyl]({[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl})(pyridin-2-ylmethyl)amine
• IUPAC传统名: [(3-methylthiophen-2-yl)methyl]({[5-(2H-pyrazol-3-yl)thiophen-2-yl]methyl})(pyridin-2-ylmethyl)amine
• 别名: 1-(3-methyl-2-thienyl)-N-{[5-(1H-pyrazol-5-yl)-2-thienyl]methyl}-N-(pyridin-2-ylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 10.09672
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5057228
• LogD (pH = 7.4): 4.1145496
• Log P: 4.434689
• 摩尔折射率: 108.453 cm^3
• 极化性: 42.489883 Å^3
• 极化表面积: 44.81 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: 1
• Log P: 4.12
• LOG S: -3.19
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7