2-[3-(pyridin-4-yl)-5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1H-1,2,4-triazol-1-yl]ethan-1-ol

• ChemBase编号: 439318
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: n1c(n(nc1c1ccncc1)CCO)CN1Cc2c(CC1)cccc2
• Canonical SMILES: OCCn1nc(nc1CN1CCc2c(C1)cccc2)c1ccncc1
• InChI: InChI=1S/C19H21N5O/c25-12-11-24-18(21-19(22-24)16-5-8-20-9-6-16)14-23-10-7-15-3-1-2-4-17(15)13-23/h1-6,8-9,25H,7,10-14H2
• InChIKey: DWOBYCXMKYHGHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(pyridin-4-yl)-5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1H-1,2,4-triazol-1-yl]ethan-1-ol
• IUPAC传统名: 2-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-(pyridin-4-yl)-1,2,4-triazol-1-yl]ethanol
• 别名: 2-[5-(3,4-dihydroisoquinolin-2(1H)-ylmethyl)-3-pyridin-4-yl-1H-1,2,4-triazol-1-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.3848915
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5675236
• LogD (pH = 7.4): 1.8455212
• Log P: 1.9588785
• 摩尔折射率: 119.4739 cm^3
• 极化性: 37.532776 Å^3
• 极化表面积: 67.07 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: 1
• Log P: 2.09
• LOG S: -2.42
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 5