3-(ethylsulfanyl)-1-{3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}propan-1-one

• ChemBase编号: 513466
• 分子式: C18H31N5OS
• 平均质量: 365.53664
• 单一同位素质量: 365.22493164
• SMILES: n1(c(nnc1CN1CCCC1)C1CN(C(=O)CCSCC)CCC1)C
• Canonical SMILES: CCSCCC(=O)N1CCCC(C1)c1nnc(n1C)CN1CCCC1
• InChI: InChI=1S/C18H31N5OS/c1-3-25-12-8-17(24)23-11-6-7-15(13-23)18-20-19-16(21(18)2)14-22-9-4-5-10-22/h15H,3-14H2,1-2H3
• InChIKey: ZEPWXSIOEKVVNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(ethylsulfanyl)-1-{3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-(ethylsulfanyl)-1-{3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}propan-1-one
• 别名: 1-[3-(ethylthio)propanoyl]-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6871743
• LogD (pH = 7.4): 0.6905144
• Log P: 0.84202653
• 摩尔折射率: 105.6996 cm^3
• 极化性: 39.98782 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.77
• LOG S: -3.38
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 7