N-[1-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-2-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide

• ChemBase编号: 497179
• 分子式: C12H19N9O2S
• 平均质量: 353.40336
• 单一同位素质量: 353.13824189
• SMILES: n1(c(nnn1)CN1CCOCC1)CC(=O)NC(c1sc(nn1)N)C
• Canonical SMILES: O=C(NC(c1nnc(s1)N)C)Cn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C12H19N9O2S/c1-8(11-16-17-12(13)24-11)14-10(22)7-21-9(15-18-19-21)6-20-2-4-23-5-3-20/h8H,2-7H2,1H3,(H2,13,17)(H,14,22)
• InChIKey: OLTLSLBOSZPHFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-2-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide
• IUPAC传统名: N-[1-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-2-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]acetamide
• 别名: N-[1-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-2-[5-(morpholin-4-ylmethyl)-1H-tetrazol-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 11.965863
• 质子受体: 9
• 质子供体: 2
• LogD (pH = 5.5): -1.9746859
• LogD (pH = 7.4): -1.9599367
• Log P: -1.9597348
• 摩尔折射率: 101.2207 cm^3
• 极化性: 32.54558 Å^3
• 极化表面积: 136.97 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: 8
• 质子供体: 2
• Log P: -1.48
• LOG S: -1.82
• 极化表面积: 136.97 Å^2
• 可自由旋转的化学键: 6