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

• ChemBase编号: 627930
• 分子式: C19H25N7O2
• 平均质量: 383.4475
• 单一同位素质量: 383.20697308
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(C(=O)c2cc(no2)C(C)C)CCC1)C
• Canonical SMILES: O=C(c1onc(c1)C(C)C)N1CCCC(C1)c1nnc(n1C)Cn1cncc1
• InChI: InChI=1S/C19H25N7O2/c1-13(2)15-9-16(28-23-15)19(27)26-7-4-5-14(10-26)18-22-21-17(24(18)3)11-25-8-6-20-12-25/h6,8-9,12-14H,4-5,7,10-11H2,1-3H3
• InChIKey: SFJBRYHWJSGSSS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.0014797649
• LogD (pH = 7.4): 0.46624202
• Log P: 0.52695143
• 摩尔折射率: 105.9839 cm^3
• 极化性: 38.61168 Å^3
• 极化表面积: 94.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.89
• LOG S: -2.55
• 极化表面积: 94.87 Å^2
• 可自由旋转的化学键: 5