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

• ChemBase编号: 577573
• 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)C2CC2)CC1)Cn1c(ncc1)C)CC
• Canonical SMILES: CCn1c(nnc1Cn1ccnc1C)C1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C18H26N6O/c1-3-24-16(12-23-11-8-19-13(23)2)20-21-17(24)14-6-9-22(10-7-14)18(25)15-4-5-15/h8,11,14-15H,3-7,9-10,12H2,1-2H3
• InChIKey: CDPVGHPQJYYRSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropanecarbonyl-4-{4-ethyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidine
• IUPAC传统名: 1-cyclopropanecarbonyl-4-{4-ethyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}piperidine
• 别名: 1-(cyclopropylcarbonyl)-4-{4-ethyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-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): -0.8879828
• LogD (pH = 7.4): -0.10520284
• Log P: 0.11709961
• 摩尔折射率: 96.9435 cm^3
• 极化性: 36.14577 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: 0.34
• LOG S: -3.3
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 5