3-methyl-3-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-1-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]urea

• ChemBase编号: 383646
• 分子式: C20H23N7O
• 平均质量: 377.44292
• 单一同位素质量: 377.19640839
• SMILES: n1(nnnc1)c1ccc(NC(=O)N(CC2N(Cc3c(C2)cccc3)C)C)cc1
• Canonical SMILES: CN1Cc2ccccc2CC1CN(C(=O)Nc1ccc(cc1)n1cnnn1)C
• InChI: InChI=1S/C20H23N7O/c1-25-12-16-6-4-3-5-15(16)11-19(25)13-26(2)20(28)22-17-7-9-18(10-8-17)27-14-21-23-24-27/h3-10,14,19H,11-13H2,1-2H3,(H,22,28)
• InChIKey: BEGZWQJZMYJXGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-3-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-1-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]urea
• IUPAC传统名: 3-methyl-3-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-1-[4-(1,2,3,4-tetrazol-1-yl)phenyl]urea
• 别名: N-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-N'-[4-(1H-tetrazol-1-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 14.406467
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.10259504
• LogD (pH = 7.4): 1.6351073
• Log P: 2.2049603
• 摩尔折射率: 111.9375 cm^3
• 极化性: 41.265266 Å^3
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.75
• LOG S: -3.45
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 4