N-(1-methyl-1H-1,2,4-triazol-3-yl)-3-{[4-(1H-pyrazol-1-ylmethyl)piperidin-1-yl]methyl}benzamide

• ChemBase编号: 723864
• 分子式: C20H25N7O
• 平均质量: 379.4588
• 单一同位素质量: 379.21205846
• SMILES: c1(ncn(n1)C)NC(=O)c1cc(CN2CCC(Cn3nccc3)CC2)ccc1
• Canonical SMILES: Cn1cnc(n1)NC(=O)c1cccc(c1)CN1CCC(CC1)Cn1cccn1
• InChI: InChI=1S/C20H25N7O/c1-25-15-21-20(24-25)23-19(28)18-5-2-4-17(12-18)13-26-10-6-16(7-11-26)14-27-9-3-8-22-27/h2-5,8-9,12,15-16H,6-7,10-11,13-14H2,1H3,(H,23,24,28)
• InChIKey: NPTVTLKPBHQYAS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.907165
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.51073444
• LogD (pH = 7.4): 1.2633083
• Log P: 2.1249971
• 摩尔折射率: 133.4001 cm^3
• 极化性: 40.642155 Å^3
• 极化表面积: 80.87 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: 1
• Log P: 1.68
• LOG S: -3.4
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 6