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

• ChemBase编号: 745036
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: n1(c(nnc1C1CCN(C(=O)CCC)CC1)Cn1cncc1)C1CC1
• Canonical SMILES: CCCC(=O)N1CCC(CC1)c1nnc(n1C1CC1)Cn1cncc1
• InChI: InChI=1S/C18H26N6O/c1-2-3-17(25)23-9-6-14(7-10-23)18-21-20-16(24(18)15-4-5-15)12-22-11-8-19-13-22/h8,11,13-15H,2-7,9-10,12H2,1H3
• InChIKey: QKYNDQPIHAAASA-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}butan-1-one
• IUPAC传统名: 1-{4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}butan-1-one
• 别名: 1-butyryl-4-[4-cyclopropyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.05735515
• LogD (pH = 7.4): 0.40739086
• Log P: 0.46809974
• 摩尔折射率: 96.7941 cm^3
• 极化性: 36.221226 Å^3
• 极化表面积: 68.84 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: 4
• 质子供体: 0
• Log P: 0.4
• LOG S: -2.04
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 6