2-(5-{[methyl(propan-2-yl)amino]methyl}-1H-1,2,3,4-tetrazol-1-yl)-1-(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)ethan-1-one

• ChemBase编号: 514572
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: n1(c(nnn1)CN(C(C)C)C)CC(=O)N1CC=C(CC1)c1ccccc1
• Canonical SMILES: CN(C(C)C)Cc1nnnn1CC(=O)N1CCC(=CC1)c1ccccc1
• InChI: InChI=1S/C19H26N6O/c1-15(2)23(3)13-18-20-21-22-25(18)14-19(26)24-11-9-17(10-12-24)16-7-5-4-6-8-16/h4-9,15H,10-14H2,1-3H3
• InChIKey: VGMRWRLKRHBHMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{[methyl(propan-2-yl)amino]methyl}-1H-1,2,3,4-tetrazol-1-yl)-1-(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)ethan-1-one
• IUPAC传统名: 2-(5-{[isopropyl(methyl)amino]methyl}-1,2,3,4-tetrazol-1-yl)-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone
• 别名: N-methyl-N-({1-[2-oxo-2-(4-phenyl-3,6-dihydro-1(2H)-pyridinyl)ethyl]-1H-tetrazol-5-yl}methyl)-2-propanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.36430964
• LogD (pH = 7.4): 1.3659467
• Log P: 1.4193013
• 摩尔折射率: 115.7535 cm^3
• 极化性: 38.92032 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.84
• LOG S: -1.94
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5