1-ethyl-4-{[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methyl}-1H-pyrrole-2-carbonitrile

• ChemBase编号: 520597
• 分子式: C18H24N4S
• 平均质量: 328.47496
• 单一同位素质量: 328.17216779
• SMILES: c1(cn(c(c1)C#N)CC)CN1CCN(Cc2sccc2)CCC1
• Canonical SMILES: CCn1cc(cc1C#N)CN1CCCN(CC1)Cc1cccs1
• InChI: InChI=1S/C18H24N4S/c1-2-22-14-16(11-17(22)12-19)13-20-6-4-7-21(9-8-20)15-18-5-3-10-23-18/h3,5,10-11,14H,2,4,6-9,13,15H2,1H3
• InChIKey: AHPMLVHGRIWBEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-{[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methyl}-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 1-ethyl-4-{[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methyl}pyrrole-2-carbonitrile
• 别名: 1-ethyl-4-{[4-(2-thienylmethyl)-1,4-diazepan-1-yl]methyl}-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): -0.347112
• LogD (pH = 7.4): 1.2772465
• Log P: 2.895542
• 摩尔折射率: 97.0219 cm^3
• 极化性: 36.928112 Å^3
• 极化表面积: 35.2 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: 0
• Log P: 1.91
• LOG S: -2.48
• 极化表面积: 35.2 Å^2
• 可自由旋转的化学键: 5