N-[2-(pyridin-3-yloxy)propyl]-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide

• ChemBase编号: 780650
• 分子式: C16H23N7O2
• 平均质量: 345.39952
• 单一同位素质量: 345.19132301
• SMILES: n1(c(nnn1)CN1CCCC1)CC(=O)NCC(Oc1cnccc1)C
• Canonical SMILES: O=C(Cn1nnnc1CN1CCCC1)NCC(Oc1cccnc1)C
• InChI: InChI=1S/C16H23N7O2/c1-13(25-14-5-4-6-17-10-14)9-18-16(24)12-23-15(19-20-21-23)11-22-7-2-3-8-22/h4-6,10,13H,2-3,7-9,11-12H2,1H3,(H,18,24)
• InChIKey: QKTNLPHBPNXBED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(pyridin-3-yloxy)propyl]-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide
• IUPAC传统名: N-[2-(pyridin-3-yloxy)propyl]-2-[5-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]acetamide
• 别名: N-[2-(3-pyridinyloxy)propyl]-2-[5-(1-pyrrolidinylmethyl)-1H-tetrazol-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.698924
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.4531612
• LogD (pH = 7.4): -0.5263087
• Log P: -0.48925865
• 摩尔折射率: 104.5629 cm^3
• 极化性: 35.23786 Å^3
• 极化表面积: 98.06 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 0.53
• LOG S: -1.48
• 极化表面积: 98.06 Å^2
• 可自由旋转的化学键: 8