N-[2-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)propyl]-2-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide

• ChemBase编号: 397684
• 分子式: C15H25N9O2
• 平均质量: 363.4181
• 单一同位素质量: 363.21312109
• SMILES: n1(c(nnn1)CN1CCOCC1)CC(=O)NC(c1ncnn1C)C(C)C
• Canonical SMILES: O=C(NC(c1ncnn1C)C(C)C)Cn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C15H25N9O2/c1-11(2)14(15-16-10-17-22(15)3)18-13(25)9-24-12(19-20-21-24)8-23-4-6-26-7-5-23/h10-11,14H,4-9H2,1-3H3,(H,18,25)
• InChIKey: IPIQAHNXLTWWRB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.18614
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -0.9762587
• LogD (pH = 7.4): -0.96146756
• Log P: -0.9612693
• 摩尔折射率: 118.7889 cm^3
• 极化性: 35.749058 Å^3
• 极化表面积: 115.88 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: -1.05
• LOG S: -2.26
• 极化表面积: 115.88 Å^2
• 可自由旋转的化学键: 7