1-(3-cyclopropyl-5-{[(1-methyl-1H-imidazol-2-yl)sulfanyl]methyl}-1H-1,2,4-triazol-1-yl)isoquinoline

• ChemBase编号: 778203
• 分子式: C19H18N6S
• 平均质量: 362.45142
• 单一同位素质量: 362.13136561
• SMILES: n1(nc(nc1CSc1n(ccn1)C)C1CC1)c1c2c(ccn1)cccc2
• Canonical SMILES: Cn1ccnc1SCc1nc(nn1c1nccc2c1cccc2)C1CC1
• InChI: InChI=1S/C19H18N6S/c1-24-11-10-21-19(24)26-12-16-22-17(14-6-7-14)23-25(16)18-15-5-3-2-4-13(15)8-9-20-18/h2-5,8-11,14H,6-7,12H2,1H3
• InChIKey: FRZGFZVJKWJXRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-cyclopropyl-5-{[(1-methyl-1H-imidazol-2-yl)sulfanyl]methyl}-1H-1,2,4-triazol-1-yl)isoquinoline
• IUPAC传统名: 1-(3-cyclopropyl-5-{[(1-methylimidazol-2-yl)sulfanyl]methyl}-1,2,4-triazol-1-yl)isoquinoline
• 别名: 1-(3-cyclopropyl-5-{[(1-methyl-1H-imidazol-2-yl)thio]methyl}-1H-1,2,4-triazol-1-yl)isoquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.7522001
• LogD (pH = 7.4): 3.9158816
• Log P: 3.9185102
• 摩尔折射率: 104.3951 cm^3
• 极化性: 40.25769 Å^3
• 极化表面积: 61.42 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: 0
• Log P: 2.75
• LOG S: -4.19
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 5