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

• ChemBase编号: 704667
• 分子式: C20H25N7O
• 平均质量: 379.4588
• 单一同位素质量: 379.21205846
• SMILES: c1(n(c(nn1)C1CCN(C(=O)c2n(ccc2)C)CC1)C1CC1)Cn1nccc1
• Canonical SMILES: Cn1cccc1C(=O)N1CCC(CC1)c1nnc(n1C1CC1)Cn1cccn1
• InChI: InChI=1S/C20H25N7O/c1-24-10-2-4-17(24)20(28)25-12-7-15(8-13-25)19-23-22-18(27(19)16-5-6-16)14-26-11-3-9-21-26/h2-4,9-11,15-16H,5-8,12-14H2,1H3
• InChIKey: CGLLECRTOWUAHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-cyclopropyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(1-methyl-1H-pyrrole-2-carbonyl)piperidine
• IUPAC传统名: 4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(1-methylpyrrole-2-carbonyl)piperidine
• 别名: 4-[4-cyclopropyl-5-(1H-pyrazol-1-ylmethyl)-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): 0.723113
• LogD (pH = 7.4): 0.7233816
• Log P: 0.723385
• 摩尔折射率: 118.8216 cm^3
• 极化性: 39.548107 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: -0.96
• LOG S: -2.46
• 极化表面积: 73.77 Å^2
• 可自由旋转的化学键: 5