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

• ChemBase编号: 771018
• 分子式: C19H25N7O
• 平均质量: 367.4481
• 单一同位素质量: 367.21205846
• SMILES: n1(c(nnc1Cn1c(ncc1)C)C1CN(C(=O)c2n(ccc2)C)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)C(=O)c1cccn1C)Cn1ccnc1C
• InChI: InChI=1S/C19H25N7O/c1-14-20-8-11-25(14)13-17-21-22-18(24(17)3)15-6-4-10-26(12-15)19(27)16-7-5-9-23(16)2/h5,7-9,11,15H,4,6,10,12-13H2,1-3H3
• InChIKey: SXGBBSGPHPOVFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methyl-1H-pyrrole-2-carbonyl)-3-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidine
• IUPAC传统名: 3-{4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}-1-(1-methylpyrrole-2-carbonyl)piperidine
• 别名: 3-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)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): -0.79094714
• LogD (pH = 7.4): -0.008164299
• Log P: 0.21413864
• 摩尔折射率: 104.8452 cm^3
• 极化性: 38.36351 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: -1.18
• LOG S: -2.18
• 极化表面积: 73.77 Å^2
• 可自由旋转的化学键: 4