4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-1-(1-methyl-1H-pyrrole-2-carbonyl)piperidine

• ChemBase编号: 649533
• 分子式: C18H23N7O
• 平均质量: 353.42152
• 单一同位素质量: 353.19640839
• SMILES: n1(c(nnc1C1CCN(C(=O)c2n(ccc2)C)CC1)Cn1cncc1)C
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)C(=O)c1cccn1C)Cn1cncc1
• InChI: InChI=1S/C18H23N7O/c1-22-8-3-4-15(22)18(26)25-9-5-14(6-10-25)17-21-20-16(23(17)2)12-24-11-7-19-13-24/h3-4,7-8,11,13-14H,5-6,9-10,12H2,1-2H3
• InChIKey: LZRKEKGEBHXHBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-1-(1-methyl-1H-pyrrole-2-carbonyl)piperidine
• IUPAC传统名: 4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]-1-(1-methylpyrrole-2-carbonyl)piperidine
• 别名: 4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-1-[(1-methyl-1H-pyrrol-2-yl)carbonyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5903126
• LogD (pH = 7.4): -0.12554306
• Log P: -0.06483356
• 摩尔折射率: 100.5585 cm^3
• 极化性: 36.60391 Å^3
• 极化表面积: 73.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -1.31
• LOG S: -1.97
• 极化表面积: 73.77 Å^2
• 可自由旋转的化学键: 4