1-(4-{[4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)isoquinoline

• ChemBase编号: 716077
• 分子式: C19H23N5S
• 平均质量: 353.48442
• 单一同位素质量: 353.16741676
• SMILES: n1(c(nnc1SC)CC1CCN(c2c3c(ccn2)cccc3)CC1)C
• Canonical SMILES: CSc1nnc(n1C)CC1CCN(CC1)c1nccc2c1cccc2
• InChI: InChI=1S/C19H23N5S/c1-23-17(21-22-19(23)25-2)13-14-8-11-24(12-9-14)18-16-6-4-3-5-15(16)7-10-20-18/h3-7,10,14H,8-9,11-13H2,1-2H3
• InChIKey: VKVFUWWQZODYAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)isoquinoline
• IUPAC传统名: 1-(4-{[4-methyl-5-(methylsulfanyl)-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)isoquinoline
• 别名: 1-(4-{[4-methyl-5-(methylthio)-4H-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)isoquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4118245
• LogD (pH = 7.4): 3.402302
• Log P: 3.4861414
• 摩尔折射率: 106.2053 cm^3
• 极化性: 40.53094 Å^3
• 极化表面积: 46.84 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: 3
• 质子供体: 0
• Log P: 2.89
• LOG S: -4.25
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4