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

• ChemBase编号: 679071
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: c1(nnn(c1)CCC1N(C(=O)CC(C)(C)C)CCCC1)C(=O)NC1CC1
• Canonical SMILES: O=C(N1CCCCC1CCn1nnc(c1)C(=O)NC1CC1)CC(C)(C)C
• InChI: InChI=1S/C19H31N5O2/c1-19(2,3)12-17(25)24-10-5-4-6-15(24)9-11-23-13-16(21-22-23)18(26)20-14-7-8-14/h13-15H,4-12H2,1-3H3,(H,20,26)
• InChIKey: MOQCXUZKQZRWAD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.843128
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8937624
• LogD (pH = 7.4): 1.89375
• Log P: 1.8937638
• 摩尔折射率: 111.3522 cm^3
• 极化性: 38.346798 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.3
• LOG S: -5.34
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 7