3-[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: 647174
• 分子式: C18H23N7O
• 平均质量: 353.42152
• 单一同位素质量: 353.19640839
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(C(=O)c2n(ccc2)C)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)C(=O)c1cccn1C)Cn1cncc1
• InChI: InChI=1S/C18H23N7O/c1-22-8-4-6-15(22)18(26)25-9-3-5-14(11-25)17-21-20-16(23(17)2)12-24-10-7-19-13-24/h4,6-8,10,13-14H,3,5,9,11-12H2,1-2H3
• InChIKey: PQRDXBQTNGGCJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[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: 3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]-1-(1-methylpyrrole-2-carbonyl)piperidine
• 别名: 3-[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): -0.4343972
• LogD (pH = 7.4): 0.030364502
• Log P: 0.0910739
• 摩尔折射率: 100.4045 cm^3
• 极化性: 36.60383 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: -1.26
• LOG S: -2.01
• 极化表面积: 73.77 Å^2
• 可自由旋转的化学键: 4