N-methyl-N-(naphthalen-1-ylmethyl)-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide

• ChemBase编号: 336523
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: n1(c(nnn1)CN1CCCC1)CC(=O)N(Cc1c2c(ccc1)cccc2)C
• Canonical SMILES: O=C(N(Cc1cccc2c1cccc2)C)Cn1nnnc1CN1CCCC1
• InChI: InChI=1S/C20H24N6O/c1-24(13-17-9-6-8-16-7-2-3-10-18(16)17)20(27)15-26-19(21-22-23-26)14-25-11-4-5-12-25/h2-3,6-10H,4-5,11-15H2,1H3
• InChIKey: UVYKCWJADRDGSA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7093403
• LogD (pH = 7.4): 1.5693069
• Log P: 1.6054151
• 摩尔折射率: 117.7083 cm^3
• 极化性: 41.06605 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: 2.3
• LOG S: -1.58
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6