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

• ChemBase编号: 495886
• 分子式: C19H27N7O
• 平均质量: 369.46398
• 单一同位素质量: 369.22770852
• SMILES: c1(n(c(nn1)C1CCN(C(=O)N2CCCC2)CC1)C1CC1)Cn1nccc1
• Canonical SMILES: O=C(N1CCCC1)N1CCC(CC1)c1nnc(n1C1CC1)Cn1cccn1
• InChI: InChI=1S/C19H27N7O/c27-19(23-9-1-2-10-23)24-12-6-15(7-13-24)18-22-21-17(26(18)16-4-5-16)14-25-11-3-8-20-25/h3,8,11,15-16H,1-2,4-7,9-10,12-14H2
• InChIKey: HXUNLOMQQOYABH-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-(pyrrolidine-1-carbonyl)piperidine
• IUPAC传统名: 4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(pyrrolidine-1-carbonyl)piperidine
• 别名: 4-[4-cyclopropyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(pyrrolidin-1-ylcarbonyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.16498111
• LogD (pH = 7.4): 0.1652499
• Log P: 0.16525333
• 摩尔折射率: 114.6292 cm^3
• 极化性: 38.479652 Å^3
• 极化表面积: 72.08 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: 0.61
• LOG S: -2.42
• 极化表面积: 72.08 Å^2
• 可自由旋转的化学键: 4