N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}-N-(propan-2-yl)acetamide

• ChemBase编号: 380659
• 分子式: C18H30N8O
• 平均质量: 374.4838
• 单一同位素质量: 374.25425762
• SMILES: n1(c(nnn1)CN1CCC(CC1)C)CC(=O)N(Cc1n(ccn1)C)C(C)C
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CC(=O)N(C(C)C)Cc1nccn1C
• InChI: InChI=1S/C18H30N8O/c1-14(2)25(12-16-19-7-10-23(16)4)18(27)13-26-17(20-21-22-26)11-24-8-5-15(3)6-9-24/h7,10,14-15H,5-6,8-9,11-13H2,1-4H3
• InChIKey: LSTLMAWIBVGQKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}-N-(propan-2-yl)acetamide
• IUPAC传统名: N-isopropyl-N-[(1-methylimidazol-2-yl)methyl]-2-{5-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrazol-1-yl}acetamide
• 别名: N-isopropyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-{5-[(4-methyl-1-piperidinyl)methyl]-1H-tetrazol-1-yl}acetamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.1987092
• LogD (pH = 7.4): 0.24034424
• Log P: 0.29928157
• 摩尔折射率: 116.7536 cm^3
• 极化性: 39.5337 Å^3
• 极化表面积: 84.97 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: 0
• Log P: 0.88
• LOG S: -0.78
• 极化表面积: 84.97 Å^2
• 可自由旋转的化学键: 6