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

• ChemBase编号: 515301
• 分子式: C18H23N9O
• 平均质量: 381.43492
• 单一同位素质量: 381.2025564
• SMILES: n1(c(nnn1)CN1Cc2c(CC1)cccc2)CC(=O)NCCc1ncnn1C
• Canonical SMILES: O=C(Cn1nnnc1CN1CCc2c(C1)cccc2)NCCc1ncnn1C
• InChI: InChI=1S/C18H23N9O/c1-25-16(20-13-21-25)6-8-19-18(28)12-27-17(22-23-24-27)11-26-9-7-14-4-2-3-5-15(14)10-26/h2-5,13H,6-12H2,1H3,(H,19,28)
• InChIKey: PIYTZSKVELAYOC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.728966
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.5601137
• LogD (pH = 7.4): -0.2047262
• Log P: -0.19765396
• 摩尔折射率: 128.8465 cm^3
• 极化性: 38.969635 Å^3
• 极化表面积: 106.65 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.2
• LOG S: -3.12
• 极化表面积: 106.65 Å^2
• 可自由旋转的化学键: 7