1-(2-{1-[(3-methylthiophen-2-yl)methyl]piperidin-2-yl}ethyl)-N-(propan-2-yl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 696726
• 分子式: C19H29N5OS
• 平均质量: 375.53146
• 单一同位素质量: 375.20928157
• SMILES: c1(nnn(c1)CCC1N(Cc2c(ccs2)C)CCCC1)C(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)c1nnn(c1)CCC1CCCCN1Cc1sccc1C)C
• InChI: InChI=1S/C19H29N5OS/c1-14(2)20-19(25)17-12-24(22-21-17)10-7-16-6-4-5-9-23(16)13-18-15(3)8-11-26-18/h8,11-12,14,16H,4-7,9-10,13H2,1-3H3,(H,20,25)
• InChIKey: DKPKUMXJCBLXLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{1-[(3-methylthiophen-2-yl)methyl]piperidin-2-yl}ethyl)-N-(propan-2-yl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-isopropyl-1-(2-{1-[(3-methylthiophen-2-yl)methyl]piperidin-2-yl}ethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-isopropyl-1-(2-{1-[(3-methyl-2-thienyl)methyl]-2-piperidinyl}ethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 极化性: 40.093597 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 11.85262
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.008975086
• LogD (pH = 7.4): 1.218994
• Log P: 3.3932931
• 摩尔折射率: 117.3293 cm^3

Provided by Chembridge

• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 4.23
• LOG S: -3.89