N-{[4-(prop-2-en-1-yl)-5-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}-4H-1,2,4-triazol-3-yl]methyl}propanamide

• ChemBase编号: 705266
• 分子式: C15H25N5OS
• 平均质量: 323.4569
• 单一同位素质量: 323.17798145
• SMILES: n1(c(nnc1CNC(=O)CC)SCCN1CCCC1)CC=C
• Canonical SMILES: C=CCn1c(SCCN2CCCC2)nnc1CNC(=O)CC
• InChI: InChI=1S/C15H25N5OS/c1-3-7-20-13(12-16-14(21)4-2)17-18-15(20)22-11-10-19-8-5-6-9-19/h3H,1,4-12H2,2H3,(H,16,21)
• InChIKey: DSWFXEUILQCCPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(prop-2-en-1-yl)-5-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}-4H-1,2,4-triazol-3-yl]methyl}propanamide
• IUPAC传统名: N-{[4-(prop-2-en-1-yl)-5-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}-1,2,4-triazol-3-yl]methyl}propanamide
• 别名: N-[(4-allyl-5-{[2-(1-pyrrolidinyl)ethyl]thio}-4H-1,2,4-triazol-3-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.350623
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7892119
• LogD (pH = 7.4): -0.030270439
• Log P: 1.0447911
• 摩尔折射率: 93.155 cm^3
• 极化性: 35.042294 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.06
• LOG S: -2.4
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 8