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

• ChemBase编号: 740206
• 分子式: C19H25N7O
• 平均质量: 367.4481
• 单一同位素质量: 367.21205846
• SMILES: n1(c(nnc1C1CCN(Cc2onc(c2)C)CC1)Cn1cncc1)C1CC1
• Canonical SMILES: Cc1noc(c1)CN1CCC(CC1)c1nnc(n1C1CC1)Cn1cncc1
• InChI: InChI=1S/C19H25N7O/c1-14-10-17(27-23-14)11-24-7-4-15(5-8-24)19-22-21-18(26(19)16-2-3-16)12-25-9-6-20-13-25/h6,9-10,13,15-16H,2-5,7-8,11-12H2,1H3
• InChIKey: HITOGWGPLJIWQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-cyclopropyl-5-(1H-imidazol-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-(imidazol-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-imidazol-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): -2.6044257
• LogD (pH = 7.4): -0.40006965
• Log P: 0.23649071
• 摩尔折射率: 103.8186 cm^3
• 极化性: 38.282223 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: -0.32
• LOG S: -1.91
• 极化表面积: 77.8 Å^2
• 可自由旋转的化学键: 6