6-{4-[4-cyclopropyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyridine-2-carbonitrile

• ChemBase编号: 681296
• 分子式: C20H22N8
• 平均质量: 374.44228
• 单一同位素质量: 374.19674274
• SMILES: c1(n(c(nn1)C1CCN(c2nc(C#N)ccc2)CC1)C1CC1)Cn1nccc1
• Canonical SMILES: N#Cc1cccc(n1)N1CCC(CC1)c1nnc(n1C1CC1)Cn1cccn1
• InChI: InChI=1S/C20H22N8/c21-13-16-3-1-4-18(23-16)26-11-7-15(8-12-26)20-25-24-19(28(20)17-5-6-17)14-27-10-2-9-22-27/h1-4,9-10,15,17H,5-8,11-12,14H2
• InChIKey: GSMANGQXODFCBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[4-cyclopropyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyridine-2-carbonitrile
• IUPAC传统名: 6-{4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}pyridine-2-carbonitrile
• 别名: 6-{4-[4-cyclopropyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyridine-2-carbonitrile

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.9274831
• LogD (pH = 7.4): 1.9285926
• Log P: 1.9286067
• 摩尔折射率: 118.3516 cm^3
• 极化性: 39.23213 Å^3
• 极化表面积: 88.45 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: 0.63
• LOG S: -2.73
• 极化表面积: 88.45 Å^2
• 可自由旋转的化学键: 5