4-{[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl}-1-ethyl-1H-pyrrole-2-carbonitrile

• ChemBase编号: 707846
• 分子式: C19H20N4S
• 平均质量: 336.4539
• 单一同位素质量: 336.14086766
• SMILES: c1(nc2c(s1)cccc2)C1N(Cc2cn(c(c2)C#N)CC)CCC1
• Canonical SMILES: N#Cc1cc(cn1CC)CN1CCCC1c1nc2c(s1)cccc2
• InChI: InChI=1S/C19H20N4S/c1-2-22-12-14(10-15(22)11-20)13-23-9-5-7-17(23)19-21-16-6-3-4-8-18(16)24-19/h3-4,6,8,10,12,17H,2,5,7,9,13H2,1H3
• InChIKey: YJWBVYAECGWKGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl}-1-ethyl-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 4-{[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl}-1-ethylpyrrole-2-carbonitrile
• 别名: 4-{[2-(1,3-benzothiazol-2-yl)-1-pyrrolidinyl]methyl}-1-ethyl-1H-pyrrole-2-carbonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.998323
• LogD (pH = 7.4): 3.5986602
• Log P: 3.9067273
• 摩尔折射率: 96.9005 cm^3
• 极化性: 38.37799 Å^3
• 极化表面积: 44.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.12
• LOG S: -3.58
• 极化表面积: 44.85 Å^2
• 可自由旋转的化学键: 4