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

• ChemBase编号: 743635
• 分子式: C20H25N7OS
• 平均质量: 411.5238
• 单一同位素质量: 411.18412946
• SMILES: c1(n(nnn1)CCCC(=O)NCCc1ncsc1)CN1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(NCCc1cscn1)CCCn1nnnc1CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H25N7OS/c28-20(21-9-7-18-14-29-15-22-18)6-3-10-27-19(23-24-25-27)13-26-11-8-16-4-1-2-5-17(16)12-26/h1-2,4-5,14-15H,3,6-13H2,(H,21,28)
• InChIKey: NYNIFKWIFZCDPM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.936001
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.20067436
• LogD (pH = 7.4): 1.123884
• Log P: 1.2537777
• 摩尔折射率: 125.5826 cm^3
• 极化性: 42.721844 Å^3
• 极化表面积: 88.83 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: 7
• 质子供体: 1
• Log P: 1.2
• LOG S: -3.56
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 9