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

• ChemBase编号: 643400
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: n1(c(nnc1C1CCN(C(=O)c2[nH]ccc2)CC1)CN1CCCC1)C1CC1
• Canonical SMILES: O=C(c1ccc[nH]1)N1CCC(CC1)c1nnc(n1C1CC1)CN1CCCC1
• InChI: InChI=1S/C20H28N6O/c27-20(17-4-3-9-21-17)25-12-7-15(8-13-25)19-23-22-18(26(19)16-5-6-16)14-24-10-1-2-11-24/h3-4,9,15-16,21H,1-2,5-8,10-14H2
• InChIKey: NIIHLIAJUVQNIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(1H-pyrrole-2-carbonyl)piperidine
• IUPAC传统名: 4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(1H-pyrrole-2-carbonyl)piperidine
• 别名: 4-[4-cyclopropyl-5-(pyrrolidin-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): -0.86270225
• LogD (pH = 7.4): 0.5342497
• Log P: 0.69457
• 摩尔折射率: 106.4926 cm^3
• 极化性: 39.609093 Å^3
• 极化表面积: 70.05 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: -0.83
• LOG S: -2.49
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 5