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

• ChemBase编号: 853243
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: c1(n(c(nn1)C1CCN(C(=O)c2[nH]ccc2)CC1)C1CC1)Cn1nccc1
• Canonical SMILES: O=C(c1[nH]ccc1)N1CCC(CC1)c1nnc(n1C1CC1)Cn1cccn1
• InChI: InChI=1S/C19H23N7O/c27-19(16-3-1-8-20-16)24-11-6-14(7-12-24)18-23-22-17(26(18)15-4-5-15)13-25-10-2-9-21-25/h1-3,8-10,14-15,20H,4-7,11-13H2
• InChIKey: UVCKAVDKCSJCPL-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-(1H-pyrrole-2-carbonyl)piperidine
• IUPAC传统名: 4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(1H-pyrrole-2-carbonyl)piperidine
• 别名: 4-[4-cyclopropyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(1H-pyrrol-2-ylcarbonyl)piperidine

理论计算性质

JChem

• Acid pKa: 13.760786
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.49943691
• LogD (pH = 7.4): 0.4997053
• Log P: 0.49970892
• 摩尔折射率: 113.9249 cm^3
• 极化性: 37.79198 Å^3
• 极化表面积: 84.63 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: 1
• Log P: -1.42
• LOG S: -1.96
• 极化表面积: 84.63 Å^2
• 可自由旋转的化学键: 5