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

• ChemBase编号: 455720
• 分子式: C21H34N6O2
• 平均质量: 402.53366
• 单一同位素质量: 402.27432436
• SMILES: c1(nnn(c1)C1CCN(CC1)CCC(c1oc(cc1)C)C)C(=O)NCCN(C)C
• Canonical SMILES: CN(CCNC(=O)c1nnn(c1)C1CCN(CC1)CCC(c1ccc(o1)C)C)C
• InChI: InChI=1S/C21H34N6O2/c1-16(20-6-5-17(2)29-20)7-11-26-12-8-18(9-13-26)27-15-19(23-24-27)21(28)22-10-14-25(3)4/h5-6,15-16,18H,7-14H2,1-4H3,(H,22,28)
• InChIKey: QQDJYYXNJQHQAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-1-{1-[3-(5-methylfuran-2-yl)butyl]piperidin-4-yl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-1-{1-[3-(5-methylfuran-2-yl)butyl]piperidin-4-yl}-1,2,3-triazole-4-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-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: 11.709624
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.5573134
• LogD (pH = 7.4): -1.1541096
• Log P: 1.4524237
• 摩尔折射率: 126.5265 cm^3
• 极化性: 43.447906 Å^3
• 极化表面积: 79.43 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.75
• LOG S: -3.86
• 极化表面积: 79.43 Å^2
• 可自由旋转的化学键: 8