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

• ChemBase编号: 534061
• 分子式: C18H23N7O
• 平均质量: 353.42152
• 单一同位素质量: 353.19640839
• SMILES: c1(n(c(nn1)C1CCN(C(=O)c2n(ccc2)C)CC1)C)Cn1nccc1
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)C(=O)c1cccn1C)Cn1cccn1
• InChI: InChI=1S/C18H23N7O/c1-22-9-3-5-15(22)18(26)24-11-6-14(7-12-24)17-21-20-16(23(17)2)13-25-10-4-8-19-25/h3-5,8-10,14H,6-7,11-13H2,1-2H3
• InChIKey: KMTLTZFOUUSONF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methyl-1H-pyrrole-2-carbonyl)-4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(1-methylpyrrole-2-carbonyl)piperidine
• 别名: 4-[4-methyl-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): 0.2575304
• LogD (pH = 7.4): 0.25781682
• Log P: 0.25782046
• 摩尔折射率: 111.6104 cm^3
• 极化性: 36.597794 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: -0.94
• LOG S: -2.28
• 极化表面积: 73.77 Å^2
• 可自由旋转的化学键: 4