1-(4-{1-[2-(1H-1,2,4-triazol-1-yl)ethyl]-1,2,3,6-tetrahydropyridin-4-yl}-1H-pyrazol-1-yl)isoquinoline

• ChemBase编号: 382564
• 分子式: C21H21N7
• 平均质量: 371.43834
• 单一同位素质量: 371.18584371
• SMILES: n1(c2c3c(ccn2)cccc3)ncc(c1)C1=CCN(CCn2ncnc2)CC1
• Canonical SMILES: c1ccc2c(c1)c(ncc2)n1ncc(c1)C1=CCN(CC1)CCn1cncn1
• InChI: InChI=1S/C21H21N7/c1-2-4-20-18(3-1)5-8-23-21(20)28-14-19(13-24-28)17-6-9-26(10-7-17)11-12-27-16-22-15-25-27/h1-6,8,13-16H,7,9-12H2
• InChIKey: PQLYAIWRLWNWKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{1-[2-(1H-1,2,4-triazol-1-yl)ethyl]-1,2,3,6-tetrahydropyridin-4-yl}-1H-pyrazol-1-yl)isoquinoline
• IUPAC传统名: 1-(4-{1-[2-(1,2,4-triazol-1-yl)ethyl]-3,6-dihydro-2H-pyridin-4-yl}pyrazol-1-yl)isoquinoline
• 别名: 1-(4-{1-[2-(1H-1,2,4-triazol-1-yl)ethyl]-1,2,3,6-tetrahydropyridin-4-yl}-1H-pyrazol-1-yl)isoquinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.043742705
• LogD (pH = 7.4): 1.7804811
• Log P: 2.3455617
• 摩尔折射率: 122.6047 cm^3
• 极化性: 42.321625 Å^3
• 极化表面积: 64.66 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: 5
• 质子供体: 0
• Log P: 2.18
• LOG S: -2.76
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 5