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

• ChemBase编号: 354289
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: c1(n(c(nn1)C1CCN(C(=O)c2occc2)CC1)C1CC1)Cn1nccc1
• Canonical SMILES: O=C(c1ccco1)N1CCC(CC1)c1nnc(n1C1CC1)Cn1cccn1
• InChI: InChI=1S/C19H22N6O2/c26-19(16-3-1-12-27-16)23-10-6-14(7-11-23)18-22-21-17(25(18)15-4-5-15)13-24-9-2-8-20-24/h1-3,8-9,12,14-15H,4-7,10-11,13H2
• InChIKey: LXCRJLBXIOJRSI-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-(furan-2-carbonyl)piperidine
• IUPAC传统名: 4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(furan-2-carbonyl)piperidine
• 别名: 4-[4-cyclopropyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(2-furoyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5597984
• LogD (pH = 7.4): 0.56006694
• Log P: 0.56007034
• 摩尔折射率: 111.6795 cm^3
• 极化性: 36.979347 Å^3
• 极化表面积: 81.98 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: 5
• 质子供体: 0
• Log P: 0.39
• LOG S: -2.21
• 极化表面积: 81.98 Å^2
• 可自由旋转的化学键: 5