1-(1,3-benzothiazol-2-ylmethyl)-4-ethyl-3-(piperidin-4-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 444521
• 分子式: C18H23N5OS
• 平均质量: 357.47312
• 单一同位素质量: 357.16233138
• SMILES: n1(c(=O)n(nc1CC1CCNCC1)Cc1nc2c(s1)cccc2)CC
• Canonical SMILES: CCn1c(CC2CCNCC2)nn(c1=O)Cc1nc2c(s1)cccc2
• InChI: InChI=1S/C18H23N5OS/c1-2-22-16(11-13-7-9-19-10-8-13)21-23(18(22)24)12-17-20-14-5-3-4-6-15(14)25-17/h3-6,13,19H,2,7-12H2,1H3
• InChIKey: KVNIEJXMELJCTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,3-benzothiazol-2-ylmethyl)-4-ethyl-3-(piperidin-4-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 2-(1,3-benzothiazol-2-ylmethyl)-4-ethyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one
• 别名: 2-(1,3-benzothiazol-2-ylmethyl)-4-ethyl-5-(piperidin-4-ylmethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.75767654
• LogD (pH = 7.4): -0.30023003
• Log P: 2.4743466
• 摩尔折射率: 97.7246 cm^3
• 极化性: 39.019253 Å^3
• 极化表面积: 60.83 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: 4
• 质子供体: 1
• Log P: 2.41
• LOG S: -3.86
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5