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

• ChemBase编号: 647801
• 分子式: C19H23N7O2
• 平均质量: 381.43162
• 单一同位素质量: 381.19132301
• SMILES: c1(n(c(nn1)C1CCN(C(=O)c2noc(c2)C)CC1)C1CC1)Cn1nccc1
• Canonical SMILES: Cc1onc(c1)C(=O)N1CCC(CC1)c1nnc(n1C1CC1)Cn1cccn1
• InChI: InChI=1S/C19H23N7O2/c1-13-11-16(23-28-13)19(27)24-9-5-14(6-10-24)18-22-21-17(26(18)15-3-4-15)12-25-8-2-7-20-25/h2,7-8,11,14-15H,3-6,9-10,12H2,1H3
• InChIKey: URERALQLTNNXAN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.4495088
• LogD (pH = 7.4): 0.4497773
• Log P: 0.44978073
• 摩尔折射率: 115.5083 cm^3
• 极化性: 37.89496 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: -1.26
• LOG S: -2.21
• 极化表面积: 94.87 Å^2
• 可自由旋转的化学键: 5