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

• ChemBase编号: 423148
• 分子式: C21H26N8O
• 平均质量: 406.48414
• 单一同位素质量: 406.22295749
• SMILES: c1(n(nnn1)CCCC(=O)NCCc1nccnc1)CN1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(NCCc1cnccn1)CCCn1nnnc1CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H26N8O/c30-21(24-9-7-19-14-22-10-11-23-19)6-3-12-29-20(25-26-27-29)16-28-13-8-17-4-1-2-5-18(17)15-28/h1-2,4-5,10-11,14H,3,6-9,12-13,15-16H2,(H,24,30)
• InChIKey: QSWGGRQDFIUUKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(pyrazin-2-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-(pyrazin-2-yl)ethyl]butanamide
• 别名: 4-[5-(3,4-dihydro-2(1H)-isoquinolinylmethyl)-1H-tetrazol-1-yl]-N-[2-(2-pyrazinyl)ethyl]butanamide

理论计算性质

JChem

• Acid pKa: 14.945834
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.2945274
• LogD (pH = 7.4): 0.029749917
• Log P: 0.15964013
• 摩尔折射率: 126.0604 cm^3
• 极化性: 43.13787 Å^3
• 极化表面积: 101.72 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: 0.4
• LOG S: -3.07
• 极化表面积: 101.72 Å^2
• 可自由旋转的化学键: 9