N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-2-[5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide

• ChemBase编号: 694249
• 分子式: C17H21N9O2
• 平均质量: 383.40774
• 单一同位素质量: 383.18182096
• SMILES: n1(c(nnn1)CN1Cc2c(CC1)cccc2)CC(=O)NC(c1[nH]c(=O)[nH]n1)C
• Canonical SMILES: O=C(NC(c1n[nH]c(=O)[nH]1)C)Cn1nnnc1CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C17H21N9O2/c1-11(16-19-17(28)22-21-16)18-15(27)10-26-14(20-23-24-26)9-25-7-6-12-4-2-3-5-13(12)8-25/h2-5,11H,6-10H2,1H3,(H,18,27)(H2,19,21,22,28)
• InChIKey: JZVMYENONSQOBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-2-[5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide
• IUPAC传统名: 2-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,2,3,4-tetrazol-1-yl]-N-[1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]acetamide
• 别名: 2-[5-(3,4-dihydroisoquinolin-2(1H)-ylmethyl)-1H-tetrazol-1-yl]-N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 8.383329
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -0.6262728
• LogD (pH = 7.4): -0.3100803
• Log P: -0.26341185
• 摩尔折射率: 113.2304 cm^3
• 极化性: 37.76735 Å^3
• 极化表面积: 129.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: -0.65
• LOG S: -2.75
• 极化表面积: 137.48 Å^2
• 可自由旋转的化学键: 6