1-cyclopropanecarbonyl-4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

• ChemBase编号: 706790
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: n1(c(nnc1C1CCN(C(=O)C2CC2)CC1)Cn1cncc1)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)C1CC1)Cn1cncc1
• InChI: InChI=1S/C17H24N6O/c1-2-23-15(11-21-10-7-18-12-21)19-20-16(23)13-5-8-22(9-6-13)17(24)14-3-4-14/h7,10,12-14H,2-6,8-9,11H2,1H3
• InChIKey: STRSAOFPHVLNQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropanecarbonyl-4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-cyclopropanecarbonyl-4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-(cyclopropylcarbonyl)-4-[4-ethyl-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): -0.5314328
• LogD (pH = 7.4): -0.06667433
• Log P: -0.005965119
• 摩尔折射率: 92.5028 cm^3
• 极化性: 34.385742 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: 0.26
• LOG S: -3.13
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 5