N-[1-(4-methyl-4H-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: 712207
• 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)NC(c1n(cnn1)C)C
• Canonical SMILES: O=C(NC(c1nncn1C)C)Cn1nnnc1CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C18H23N9O/c1-13(18-22-19-12-25(18)2)20-17(28)11-27-16(21-23-24-27)10-26-8-7-14-5-3-4-6-15(14)9-26/h3-6,12-13H,7-11H2,1-2H3,(H,20,28)
• InChIKey: CKQKBGDJLULBPF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.267745
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.8249639
• LogD (pH = 7.4): -0.4695662
• Log P: -0.4624885
• 摩尔折射率: 118.6312 cm^3
• 极化性: 38.97716 Å^3
• 极化表面积: 106.65 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: 1
• Log P: 0.28
• LOG S: -3.53
• 极化表面积: 106.65 Å^2
• 可自由旋转的化学键: 6