N-cyclopropyl-1-{1-[(2-methylphenyl)methyl]piperidin-4-yl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 468605
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: c1(nnn(c1)C1CCN(Cc2c(C)cccc2)CC1)C(=O)NC1CC1
• Canonical SMILES: O=C(c1nnn(c1)C1CCN(CC1)Cc1ccccc1C)NC1CC1
• InChI: InChI=1S/C19H25N5O/c1-14-4-2-3-5-15(14)12-23-10-8-17(9-11-23)24-13-18(21-22-24)19(25)20-16-6-7-16/h2-5,13,16-17H,6-12H2,1H3,(H,20,25)
• InChIKey: NAQVCCHNUWYRKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-{1-[(2-methylphenyl)methyl]piperidin-4-yl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-cyclopropyl-1-{1-[(2-methylphenyl)methyl]piperidin-4-yl}-1,2,3-triazole-4-carboxamide
• 别名: N-cyclopropyl-1-[1-(2-methylbenzyl)-4-piperidinyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.836658
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.94386226
• LogD (pH = 7.4): 0.6881999
• Log P: 2.210662
• 摩尔折射率: 109.2376 cm^3
• 极化性: 37.022808 Å^3
• 极化表面积: 63.05 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: 1
• Log P: 1.36
• LOG S: -4.12
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5