1-{4-[4-cyclopropyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-4-methylpentan-1-one

• ChemBase编号: 650040
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: c1(n(c(nn1)C1CCN(C(=O)CCC(C)C)CC1)C1CC1)Cn1nccc1
• Canonical SMILES: CC(CCC(=O)N1CCC(CC1)c1nnc(n1C1CC1)Cn1cccn1)C
• InChI: InChI=1S/C20H30N6O/c1-15(2)4-7-19(27)24-12-8-16(9-13-24)20-23-22-18(26(20)17-5-6-17)14-25-11-3-10-21-25/h3,10-11,15-17H,4-9,12-14H2,1-2H3
• InChIKey: SCECSAMDABGKSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-cyclopropyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-4-methylpentan-1-one
• IUPAC传统名: 1-{4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-4-methylpentan-1-one
• 别名: 4-[4-cyclopropyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(4-methylpentanoyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5220691
• LogD (pH = 7.4): 1.5223382
• Log P: 1.5223415
• 摩尔折射率: 116.9956 cm^3
• 极化性: 39.889168 Å^3
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.65
• LOG S: -3.31
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 7