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

• ChemBase编号: 630101
• 分子式: C19H25N7O
• 平均质量: 367.4481
• 单一同位素质量: 367.21205846
• SMILES: c1(n(c(nn1)C1CCN(Cc2onc(c2)C)CC1)C1CC1)Cn1nccc1
• Canonical SMILES: Cc1noc(c1)CN1CCC(CC1)c1nnc(n1C1CC1)Cn1cccn1
• InChI: InChI=1S/C19H25N7O/c1-14-11-17(27-23-14)12-24-9-5-15(6-10-24)19-22-21-18(26(19)16-3-4-16)13-25-8-2-7-20-25/h2,7-8,11,15-16H,3-6,9-10,12-13H2,1H3
• InChIKey: LEZCYCHSWDLYSE-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-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidine
• IUPAC传统名: 4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidine
• 别名: 4-[4-cyclopropyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[(3-methylisoxazol-5-yl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.751345
• LogD (pH = 7.4): -0.012632405
• Log P: 0.55914474
• 摩尔折射率: 114.8705 cm^3
• 极化性: 38.27612 Å^3
• 极化表面积: 77.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.06
• LOG S: -2.23
• 极化表面积: 77.8 Å^2
• 可自由旋转的化学键: 6