1-[4-(4-cyclopentyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]-2-(1H-pyrazol-1-yl)propan-1-one

• ChemBase编号: 477935
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: n1n(cc(n1)C1CCCC1)C1CCN(C(=O)C(n2nccc2)C)CC1
• Canonical SMILES: O=C(C(n1cccn1)C)N1CCC(CC1)n1nnc(c1)C1CCCC1
• InChI: InChI=1S/C18H26N6O/c1-14(23-10-4-9-19-23)18(25)22-11-7-16(8-12-22)24-13-17(20-21-24)15-5-2-3-6-15/h4,9-10,13-16H,2-3,5-8,11-12H2,1H3
• InChIKey: HMDIPINNQDSMCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-cyclopentyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]-2-(1H-pyrazol-1-yl)propan-1-one
• IUPAC传统名: 1-[4-(4-cyclopentyl-1,2,3-triazol-1-yl)piperidin-1-yl]-2-(pyrazol-1-yl)propan-1-one
• 别名: 4-(4-cyclopentyl-1H-1,2,3-triazol-1-yl)-1-[2-(1H-pyrazol-1-yl)propanoyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7453244
• LogD (pH = 7.4): 1.745432
• Log P: 1.7454333
• 摩尔折射率: 117.1296 cm^3
• 极化性: 36.293674 Å^3
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.99
• LOG S: -2.55
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 4