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

• ChemBase编号: 768887
• 分子式: C16H19N9OS
• 平均质量: 385.44676
• 单一同位素质量: 385.14332727
• SMILES: n1(c(nnn1)CN1CCCC1)CC(=O)NCc1nc(sc1)c1nccnc1
• Canonical SMILES: O=C(Cn1nnnc1CN1CCCC1)NCc1csc(n1)c1cnccn1
• InChI: InChI=1S/C16H19N9OS/c26-15(10-25-14(21-22-23-25)9-24-5-1-2-6-24)19-7-12-11-27-16(20-12)13-8-17-3-4-18-13/h3-4,8,11H,1-2,5-7,9-10H2,(H,19,26)
• InChIKey: ACMFWMSYKRFNCU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.786872
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -1.7882787
• LogD (pH = 7.4): -0.92830783
• Log P: -0.8921973
• 摩尔折射率: 121.4634 cm^3
• 极化性: 38.084026 Å^3
• 极化表面积: 114.61 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: 8
• 质子供体: 1
• Log P: 0.1
• LOG S: -3.4
• 极化表面积: 114.61 Å^2
• 可自由旋转的化学键: 7