1-{4-[4-cyclopropyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}butane-1,2-dione

• ChemBase编号: 835055
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: n1(c(nnc1C1CCN(C(=O)C(=O)CC)CC1)Cn1cncc1)C1CC1
• Canonical SMILES: CCC(=O)C(=O)N1CCC(CC1)c1nnc(n1C1CC1)Cn1cncc1
• InChI: InChI=1S/C18H24N6O2/c1-2-15(25)18(26)23-8-5-13(6-9-23)17-21-20-16(24(17)14-3-4-14)11-22-10-7-19-12-22/h7,10,12-14H,2-6,8-9,11H2,1H3
• InChIKey: XCBCRUVRLCQDEA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.329124
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.21270397
• LogD (pH = 7.4): 0.25204188
• Log P: 0.31275076
• 摩尔折射率: 97.5391 cm^3
• 极化性: 36.329266 Å^3
• 极化表面积: 85.91 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: 5
• 质子供体: 0
• Log P: -1.25
• LOG S: -2.04
• 极化表面积: 85.91 Å^2
• 可自由旋转的化学键: 6