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

• ChemBase编号: 380357
• 分子式: C19H27N5OS
• 平均质量: 373.51558
• 单一同位素质量: 373.19363151
• SMILES: n1(c(nnc1C)SCCNC(=O)c1ccc(CN2CCCC2)cc1)CC
• Canonical SMILES: CCn1c(SCCNC(=O)c2ccc(cc2)CN2CCCC2)nnc1C
• InChI: InChI=1S/C19H27N5OS/c1-3-24-15(2)21-22-19(24)26-13-10-20-18(25)17-8-6-16(7-9-17)14-23-11-4-5-12-23/h6-9H,3-5,10-14H2,1-2H3,(H,20,25)
• InChIKey: DUIBWGYYQSVZBQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.924935
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3682717
• LogD (pH = 7.4): 0.18351035
• Log P: 1.8738861
• 摩尔折射率: 109.8982 cm^3
• 极化性: 40.810757 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.13
• LOG S: -3.74
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 8