N-cyclopropyl-1-{1-[3-(5-methylfuran-2-yl)butyl]piperidin-4-yl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 465479
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: c1(nnn(c1)C1CCN(CC1)CCC(c1oc(cc1)C)C)C(=O)NC1CC1
• Canonical SMILES: Cc1ccc(o1)C(CCN1CCC(CC1)n1nnc(c1)C(=O)NC1CC1)C
• InChI: InChI=1S/C20H29N5O2/c1-14(19-6-3-15(2)27-19)7-10-24-11-8-17(9-12-24)25-13-18(22-23-25)20(26)21-16-4-5-16/h3,6,13-14,16-17H,4-5,7-12H2,1-2H3,(H,21,26)
• InChIKey: YPSPKWMYLZMINL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-{1-[3-(5-methylfuran-2-yl)butyl]piperidin-4-yl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-cyclopropyl-1-{1-[3-(5-methylfuran-2-yl)butyl]piperidin-4-yl}-1,2,3-triazole-4-carboxamide
• 别名: N-cyclopropyl-1-{1-[3-(5-methyl-2-furyl)butyl]-4-piperidinyl}-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.836593
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2225976
• LogD (pH = 7.4): 0.43205777
• Log P: 1.8993437
• 摩尔折射率: 115.7186 cm^3
• 极化性: 39.360058 Å^3
• 极化表面积: 76.19 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: 6
• 质子供体: 1
• Log P: 1.69
• LOG S: -5.23
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 7