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

• ChemBase编号: 360742
• 分子式: C14H20N6OS
• 平均质量: 320.4132
• 单一同位素质量: 320.14193029
• SMILES: n1(c(nnn1)CN1CCCC1)CC(=O)N(Cc1cscc1)C
• Canonical SMILES: O=C(N(Cc1cscc1)C)Cn1nnnc1CN1CCCC1
• InChI: InChI=1S/C14H20N6OS/c1-18(8-12-4-7-22-11-12)14(21)10-20-13(15-16-17-20)9-19-5-2-3-6-19/h4,7,11H,2-3,5-6,8-10H2,1H3
• InChIKey: SPDAIBAPNSNEEZ-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-(thiophen-3-ylmethyl)acetamide
• IUPAC传统名: N-methyl-2-[5-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]-N-(thiophen-3-ylmethyl)acetamide
• 别名: N-methyl-2-[5-(1-pyrrolidinylmethyl)-1H-tetrazol-1-yl]-N-(3-thienylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.49969453
• LogD (pH = 7.4): 0.36027202
• Log P: 0.39638028
• 摩尔折射率: 98.3639 cm^3
• 极化性: 32.27024 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: 0.77
• LOG S: -0.76
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6