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

• ChemBase编号: 523541
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: c1(n(c(nn1)C1CCN(CC1)C1CCOCC1)C1CC1)Cn1nccc1
• Canonical SMILES: O1CCC(CC1)N1CCC(CC1)c1nnc(n1C1CC1)Cn1cccn1
• InChI: InChI=1S/C19H28N6O/c1-8-20-24(9-1)14-18-21-22-19(25(18)17-2-3-17)15-4-10-23(11-5-15)16-6-12-26-13-7-16/h1,8-9,15-17H,2-7,10-14H2
• InChIKey: SCRJVVJHKMYSRN-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-(oxan-4-yl)piperidine
• IUPAC传统名: 4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine
• 别名: 4-[4-cyclopropyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(tetrahydro-2H-pyran-4-yl)piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.95421
• LogD (pH = 7.4): -1.5416305
• Log P: 0.37994102
• 摩尔折射率: 112.8224 cm^3
• 极化性: 38.25208 Å^3
• 极化表面积: 61.0 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: 5
• 质子供体: 0
• Log P: 2.16
• LOG S: -2.64
• 极化表面积: 61.0 Å^2
• 可自由旋转的化学键: 5