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

• ChemBase编号: 595262
• 分子式: C21H26N6OS
• 平均质量: 410.53574
• 单一同位素质量: 410.18888048
• SMILES: c1(n(nnn1)CCCC(=O)NCc1sc(cc1)C)CN1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(NCc1ccc(s1)C)CCCn1nnnc1CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H26N6OS/c1-16-8-9-19(29-16)13-22-21(28)7-4-11-27-20(23-24-25-27)15-26-12-10-17-5-2-3-6-18(17)14-26/h2-3,5-6,8-9H,4,7,10-15H2,1H3,(H,22,28)
• InChIKey: QSFWVFYITQSPEZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.158199
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3810794
• LogD (pH = 7.4): 2.7053523
• Log P: 2.8352425
• 摩尔折射率: 128.1432 cm^3
• 极化性: 43.500816 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.86
• LOG S: -4.33
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 8