1-{1-[2-(1-methyl-1H-pyrrol-3-yl)acetyl]piperidin-3-yl}-N-(2-methylpropyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 368379
• 分子式: C19H28N6O2
• 平均质量: 372.46462
• 单一同位素质量: 372.22737417
• SMILES: c1(nnn(c1)C1CN(C(=O)Cc2cn(cc2)C)CCC1)C(=O)NCC(C)C
• Canonical SMILES: CC(CNC(=O)c1nnn(c1)C1CCCN(C1)C(=O)Cc1ccn(c1)C)C
• InChI: InChI=1S/C19H28N6O2/c1-14(2)10-20-19(27)17-13-25(22-21-17)16-5-4-7-24(12-16)18(26)9-15-6-8-23(3)11-15/h6,8,11,13-14,16H,4-5,7,9-10,12H2,1-3H3,(H,20,27)
• InChIKey: NIOVCOIEMNTFSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[2-(1-methyl-1H-pyrrol-3-yl)acetyl]piperidin-3-yl}-N-(2-methylpropyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-(2-methylpropyl)-1-{1-[2-(1-methylpyrrol-3-yl)acetyl]piperidin-3-yl}-1,2,3-triazole-4-carboxamide
• 别名: N-isobutyl-1-{1-[(1-methyl-1H-pyrrol-3-yl)acetyl]-3-piperidinyl}-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.719773
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5737029
• LogD (pH = 7.4): 1.5736848
• Log P: 1.5737033
• 摩尔折射率: 114.5446 cm^3
• 极化性: 38.934006 Å^3
• 极化表面积: 85.05 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: 6
• 质子供体: 1
• Log P: 1.41
• LOG S: -4.94
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 5