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

• ChemBase编号: 644280
• 分子式: C19H23N7
• 平均质量: 349.43282
• 单一同位素质量: 349.20149377
• SMILES: c1(n(c(nn1)C1CCN(c2ccncc2)CC1)C1CC1)Cn1nccc1
• Canonical SMILES: n1ccc(cc1)N1CCC(CC1)c1nnc(n1C1CC1)Cn1cccn1
• InChI: InChI=1S/C19H23N7/c1-8-21-25(11-1)14-18-22-23-19(26(18)17-2-3-17)15-6-12-24(13-7-15)16-4-9-20-10-5-16/h1,4-5,8-11,15,17H,2-3,6-7,12-14H2
• InChIKey: BBKIXFSIEXNOAQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.10833676
• LogD (pH = 7.4): 0.2513632
• Log P: 1.0922027
• 摩尔折射率: 112.6885 cm^3
• 极化性: 37.37957 Å^3
• 极化表面积: 64.66 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: 0.76
• LOG S: -2.4
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 5