N-[2-(1H-pyrazol-1-yl)ethyl]-4-[5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]butanamide

• ChemBase编号: 751971
• 分子式: C20H26N8O
• 平均质量: 394.47344
• 单一同位素质量: 394.22295749
• SMILES: c1(n(nnn1)CCCC(=O)NCCn1nccc1)CN1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(NCCn1cccn1)CCCn1nnnc1CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H26N8O/c29-20(21-10-14-27-11-4-9-22-27)7-3-12-28-19(23-24-25-28)16-26-13-8-17-5-1-2-6-18(17)15-26/h1-2,4-6,9,11H,3,7-8,10,12-16H2,(H,21,29)
• InChIKey: AUEIWWGVNQFLQO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.134411
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.6726876
• LogD (pH = 7.4): 0.65171635
• Log P: 0.78160816
• 摩尔折射率: 134.5768 cm^3
• 极化性: 41.743286 Å^3
• 极化表面积: 93.76 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 1.33
• LOG S: -3.23
• 极化表面积: 93.76 Å^2
• 可自由旋转的化学键: 9