2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}acetamide

• ChemBase编号: 331680
• 分子式: C14H21N9O
• 平均质量: 331.37624
• 单一同位素质量: 331.18690634
• SMILES: n1(c(nnn1)CN1CCCC1)CC(=O)NCc1n2c(nn1)CCC2
• Canonical SMILES: O=C(Cn1nnnc1CN1CCCC1)NCc1nnc2n1CCC2
• InChI: InChI=1S/C14H21N9O/c24-14(15-8-12-17-16-11-4-3-7-22(11)12)10-23-13(18-19-20-23)9-21-5-1-2-6-21/h1-10H2,(H,15,24)
• InChIKey: MFPXFQQALPWJAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}acetamide
• IUPAC传统名: 2-[5-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}acetamide
• 别名: N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-[5-(pyrrolidin-1-ylmethyl)-1H-tetrazol-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 12.541356
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.936204
• LogD (pH = 7.4): -2.0758657
• Log P: -2.0397491
• 摩尔折射率: 101.0921 cm^3
• 极化性: 32.407017 Å^3
• 极化表面积: 106.65 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: 7
• 质子供体: 1
• Log P: -1.39
• LOG S: -1.74
• 极化表面积: 106.65 Å^2
• 可自由旋转的化学键: 6