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

• ChemBase编号: 658612
• 分子式: C20H27N7O
• 平均质量: 381.47468
• 单一同位素质量: 381.22770852
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(C(=O)c2n(ccc2)C(C)C)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)C(=O)c1cccn1C(C)C)Cn1cncc1
• InChI: InChI=1S/C20H27N7O/c1-15(2)27-10-5-7-17(27)20(28)26-9-4-6-16(12-26)19-23-22-18(24(19)3)13-25-11-8-21-14-25/h5,7-8,10-11,14-16H,4,6,9,12-13H2,1-3H3
• InChIKey: FCAJIFDTOHKTME-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-(propan-2-yl)-1H-pyrrole-2-carbonyl]piperidine
• IUPAC传统名: 3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]-1-(1-isopropylpyrrole-2-carbonyl)piperidine
• 别名: 3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-1-[(1-isopropyl-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): 0.3389857
• LogD (pH = 7.4): 0.8037475
• Log P: 0.8644569
• 摩尔折射率: 109.5719 cm^3
• 极化性: 40.27471 Å^3
• 极化表面积: 73.77 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: -0.39
• LOG S: -2.96
• 极化表面积: 73.77 Å^2
• 可自由旋转的化学键: 5