1-(dimethyl-1,2-oxazole-4-carbonyl)-4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine

• ChemBase编号: 843300
• 分子式: C18H23N7O2
• 平均质量: 369.42092
• 单一同位素质量: 369.19132301
• SMILES: n1(c(nnc1C1CCN(C(=O)c2c(onc2C)C)CC1)Cn1cncc1)C
• Canonical SMILES: Cc1onc(c1C(=O)N1CCC(CC1)c1nnc(n1C)Cn1ccnc1)C
• InChI: InChI=1S/C18H23N7O2/c1-12-16(13(2)27-22-12)18(26)25-7-4-14(5-8-25)17-21-20-15(23(17)3)10-24-9-6-19-11-24/h6,9,11,14H,4-5,7-8,10H2,1-3H3
• InChIKey: VVFWDYOADQJUFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(dimethyl-1,2-oxazole-4-carbonyl)-4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-(dimethyl-1,2-oxazole-4-carbonyl)-4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine
• 别名: 1-[(3,5-dimethylisoxazol-4-yl)carbonyl]-4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1184063
• LogD (pH = 7.4): -0.6536276
• Log P: -0.592918
• 摩尔折射率: 102.2087 cm^3
• 极化性: 36.705532 Å^3
• 极化表面积: 94.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -1.15
• LOG S: -2.22
• 极化表面积: 94.87 Å^2
• 可自由旋转的化学键: 4