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

• ChemBase编号: 628974
• 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)NCc1cn(nc1)C)CN1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(NCc1cnn(c1)C)CCCn1nnnc1CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H26N8O/c1-26-13-16(12-22-26)11-21-20(29)7-4-9-28-19(23-24-25-28)15-27-10-8-17-5-2-3-6-18(17)14-27/h2-3,5-6,12-13H,4,7-11,14-15H2,1H3,(H,21,29)
• InChIKey: AAJLJWWMRKCAKA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.991591
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.7498834
• LogD (pH = 7.4): 0.57446927
• Log P: 0.7043604
• 摩尔折射率: 135.1004 cm^3
• 极化性: 41.660954 Å^3
• 极化表面积: 93.76 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: 8
• 质子供体: 1
• Log P: 0.83
• LOG S: -3.33
• 极化表面积: 93.76 Å^2
• 可自由旋转的化学键: 8