3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(5-methylthiophene-3-carbonyl)piperidine

• ChemBase编号: 579908
• 分子式: C19H27N5OS
• 平均质量: 373.51558
• 单一同位素质量: 373.19363151
• SMILES: n1(c(nnc1CN1CCCC1)C1CN(C(=O)c2cc(sc2)C)CCC1)C
• Canonical SMILES: Cc1scc(c1)C(=O)N1CCCC(C1)c1nnc(n1C)CN1CCCC1
• InChI: InChI=1S/C19H27N5OS/c1-14-10-16(13-26-14)19(25)24-9-5-6-15(11-24)18-21-20-17(22(18)2)12-23-7-3-4-8-23/h10,13,15H,3-9,11-12H2,1-2H3
• InChIKey: MSDHNCIIPBAVOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(5-methylthiophene-3-carbonyl)piperidine
• IUPAC传统名: 3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(5-methylthiophene-3-carbonyl)piperidine
• 别名: 3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[(5-methyl-3-thienyl)carbonyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.28212985
• LogD (pH = 7.4): 1.6598183
• Log P: 1.8113304
• 摩尔折射率: 106.6532 cm^3
• 极化性: 39.37766 Å^3
• 极化表面积: 54.26 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: 4
• 质子供体: 0
• Log P: 1.66
• LOG S: -3.34
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4