3-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine-1-carbonyl}-1,2,3,4-tetrahydroisoquinolin-1-one

• ChemBase编号: 526050
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: N1C(=O)c2c(CC1C(=O)N1CCN(CCn3ncnc3)CC1)cccc2
• Canonical SMILES: O=C(C1NC(=O)c2c(C1)cccc2)N1CCN(CC1)CCn1cncn1
• InChI: InChI=1S/C18H22N6O2/c25-17-15-4-2-1-3-14(15)11-16(21-17)18(26)23-8-5-22(6-9-23)7-10-24-13-19-12-20-24/h1-4,12-13,16H,5-11H2,(H,21,25)
• InChIKey: BEIXLGGMLINNOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine-1-carbonyl}-1,2,3,4-tetrahydroisoquinolin-1-one
• IUPAC传统名: 3-{4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine-1-carbonyl}-3,4-dihydro-2H-isoquinolin-1-one
• 别名: 3-({4-[2-(1H-1,2,4-triazol-1-yl)ethyl]-1-piperazinyl}carbonyl)-3,4-dihydro-1(2H)-isoquinolinone

理论计算性质

JChem

• Acid pKa: 14.792671
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1861336
• LogD (pH = 7.4): -0.23808436
• Log P: -0.19201934
• 摩尔折射率: 109.0048 cm^3
• 极化性: 36.485546 Å^3
• 极化表面积: 83.36 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: 5
• 质子供体: 1
• Log P: -0.86
• LOG S: -2.36
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 4