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

• ChemBase编号: 862302
• 分子式: C22H26N6O
• 平均质量: 390.48144
• 单一同位素质量: 390.21680948
• SMILES: c1(n(c(nn1)C1CCN(C(=O)c2cc(ccc2)C)CC1)C1CC1)Cn1nccc1
• Canonical SMILES: Cc1cccc(c1)C(=O)N1CCC(CC1)c1nnc(n1C1CC1)Cn1cccn1
• InChI: InChI=1S/C22H26N6O/c1-16-4-2-5-18(14-16)22(29)26-12-8-17(9-13-26)21-25-24-20(28(21)19-6-7-19)15-27-11-3-10-23-27/h2-5,10-11,14,17,19H,6-9,12-13,15H2,1H3
• InChIKey: GOBLRLSGPLPBEL-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-(3-methylbenzoyl)piperidine
• IUPAC传统名: 4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(3-methylbenzoyl)piperidine
• 别名: 4-[4-cyclopropyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(3-methylbenzoyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.012973
• LogD (pH = 7.4): 2.0132418
• Log P: 2.013245
• 摩尔折射率: 124.3298 cm^3
• 极化性: 41.817173 Å^3
• 极化表面积: 68.84 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: 0
• Log P: 0.88
• LOG S: -2.8
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 5