N-[2-(diethylamino)ethyl]-3-(4-methyl-4H-1,2,4-triazol-3-yl)propanamide

• ChemBase编号: 666825
• 分子式: C12H23N5O
• 平均质量: 253.34392
• 单一同位素质量: 253.19026038
• SMILES: n1(c(nnc1)CCC(=O)NCCN(CC)CC)C
• Canonical SMILES: CCN(CCNC(=O)CCc1nncn1C)CC
• InChI: InChI=1S/C12H23N5O/c1-4-17(5-2)9-8-13-12(18)7-6-11-15-14-10-16(11)3/h10H,4-9H2,1-3H3,(H,13,18)
• InChIKey: HPLUCCAFHATGBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(diethylamino)ethyl]-3-(4-methyl-4H-1,2,4-triazol-3-yl)propanamide
• IUPAC传统名: N-[2-(diethylamino)ethyl]-3-(4-methyl-1,2,4-triazol-3-yl)propanamide
• 别名: N-[2-(diethylamino)ethyl]-3-(4-methyl-4H-1,2,4-triazol-3-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.731278
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.0069184
• LogD (pH = 7.4): -2.433646
• Log P: -0.78507847
• 摩尔折射率: 73.6949 cm^3
• 极化性: 27.34282 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.35
• LOG S: -2.06
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 8