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

• ChemBase编号: 828544
• 分子式: C21H27N7
• 平均质量: 377.48598
• 单一同位素质量: 377.2327939
• SMILES: c1(n(c(nn1)C1CCN(Cc2nc(ccc2)C)CC1)C1CC1)Cn1nccc1
• Canonical SMILES: Cc1cccc(n1)CN1CCC(CC1)c1nnc(n1C1CC1)Cn1cccn1
• InChI: InChI=1S/C21H27N7/c1-16-4-2-5-18(23-16)14-26-12-8-17(9-13-26)21-25-24-20(28(21)19-6-7-19)15-27-11-3-10-22-27/h2-5,10-11,17,19H,6-9,12-15H2,1H3
• InChIKey: AFPHMTPYQZULJY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.87708473
• LogD (pH = 7.4): 0.7701852
• Log P: 1.1383977
• 摩尔折射率: 120.8719 cm^3
• 极化性: 41.36846 Å^3
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.7
• LOG S: -0.24
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 6