1-{4-[4-cyclopropyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}propan-1-one

• ChemBase编号: 504714
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: c1(n(c(nn1)C1CCN(C(=O)CC)CC1)C1CC1)Cn1nccc1
• Canonical SMILES: CCC(=O)N1CCC(CC1)c1nnc(n1C1CC1)Cn1cccn1
• InChI: InChI=1S/C17H24N6O/c1-2-16(24)21-10-6-13(7-11-21)17-20-19-15(23(17)14-4-5-14)12-22-9-3-8-18-22/h3,8-9,13-14H,2,4-7,10-12H2,1H3
• InChIKey: WGIUJXCHIJJFRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-cyclopropyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 1-{4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}propan-1-one
• 别名: 4-[4-cyclopropyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-propionylpiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.34591305
• LogD (pH = 7.4): 0.3461817
• Log P: 0.3461851
• 摩尔折射率: 103.245 cm^3
• 极化性: 34.379395 Å^3
• 极化表面积: 68.84 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: 4
• 质子供体: 0
• Log P: 0.24
• LOG S: -3.11
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 5