N-methyl-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-{[4-(trifluoromethyl)phenyl]methyl}acetamide

• ChemBase编号: 621552
• 分子式: C17H21F3N6O
• 平均质量: 382.3834496
• 单一同位素质量: 382.17289398
• SMILES: n1(c(nnn1)CN1CCCC1)CC(=O)N(Cc1ccc(C(F)(F)F)cc1)C
• Canonical SMILES: O=C(N(Cc1ccc(cc1)C(F)(F)F)C)Cn1nnnc1CN1CCCC1
• InChI: InChI=1S/C17H21F3N6O/c1-24(10-13-4-6-14(7-5-13)17(18,19)20)16(27)12-26-15(21-22-23-26)11-25-8-2-3-9-25/h4-7H,2-3,8-12H2,1H3
• InChIKey: VDRSWEQPHRDJBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-{[4-(trifluoromethyl)phenyl]methyl}acetamide
• IUPAC传统名: N-methyl-2-[5-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]-N-{[4-(trifluoromethyl)phenyl]methyl}acetamide
• 别名: N-methyl-2-[5-(1-pyrrolidinylmethyl)-1H-tetrazol-1-yl]-N-[4-(trifluoromethyl)benzyl]acetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.597712
• LogD (pH = 7.4): 1.4576786
• Log P: 1.4937868
• 摩尔折射率: 107.2318 cm^3
• 极化性: 34.729706 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.0
• LOG S: -2.35
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6