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

• ChemBase编号: 332360
• 分子式: C19H21N9
• 平均质量: 375.43034
• 单一同位素质量: 375.19199172
• SMILES: c1(n(c(nn1)C1CCN(c2nc(C#N)ccc2)CC1)C1CC1)Cn1ncnc1
• Canonical SMILES: N#Cc1cccc(n1)N1CCC(CC1)c1nnc(n1C1CC1)Cn1cncn1
• InChI: InChI=1S/C19H21N9/c20-10-15-2-1-3-17(23-15)26-8-6-14(7-9-26)19-25-24-18(28(19)16-4-5-16)11-27-13-21-12-22-27/h1-3,12-14,16H,4-9,11H2
• InChIKey: IBXXDGXPJDHIAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[4-cyclopropyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyridine-2-carbonitrile
• IUPAC传统名: 6-{4-[4-cyclopropyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}pyridine-2-carbonitrile
• 别名: 6-{4-[4-cyclopropyl-5-(1H-1,2,4-triazol-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: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.2409074
• LogD (pH = 7.4): 1.2420722
• Log P: 1.2420871
• 摩尔折射率: 117.5257 cm^3
• 极化性: 38.37299 Å^3
• 极化表面积: 101.34 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: 6
• 质子供体: 0
• Log P: -0.4
• LOG S: -3.17
• 极化表面积: 101.34 Å^2
• 可自由旋转的化学键: 5