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

• ChemBase编号: 826207
• 分子式: C16H19N9O2
• 平均质量: 369.38116
• 单一同位素质量: 369.16617089
• SMILES: n1(c(nnn1)CN1Cc2c(CC1)cccc2)CC(=O)NCc1[nH]c(=O)[nH]n1
• Canonical SMILES: O=C(Cn1nnnc1CN1CCc2c(C1)cccc2)NCc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C16H19N9O2/c26-15(17-7-13-18-16(27)21-19-13)10-25-14(20-22-23-25)9-24-6-5-11-3-1-2-4-12(11)8-24/h1-4H,5-10H2,(H,17,26)(H2,18,19,21,27)
• InChIKey: VXLJXENVYBVKCJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.414438
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -1.1950022
• LogD (pH = 7.4): -0.8762354
• Log P: -0.8321761
• 摩尔折射率: 108.7365 cm^3
• 极化性: 35.939583 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: -1.0
• LOG S: -2.35
• 极化表面积: 137.48 Å^2
• 可自由旋转的化学键: 6