1-[3-(diethylamino)pyrrolidin-1-yl]-3-(4-methyl-4H-1,2,4-triazol-3-yl)propan-1-one

• ChemBase编号: 846773
• 分子式: C14H25N5O
• 平均质量: 279.3812
• 单一同位素质量: 279.20591045
• SMILES: N1(C(=O)CCc2n(cnn2)C)CC(CC1)N(CC)CC
• Canonical SMILES: CCN(C1CCN(C1)C(=O)CCc1nncn1C)CC
• InChI: InChI=1S/C14H25N5O/c1-4-18(5-2)12-8-9-19(10-12)14(20)7-6-13-16-15-11-17(13)3/h11-12H,4-10H2,1-3H3
• InChIKey: SCMOFWMKXQRMGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(diethylamino)pyrrolidin-1-yl]-3-(4-methyl-4H-1,2,4-triazol-3-yl)propan-1-one
• IUPAC传统名: 1-[3-(diethylamino)pyrrolidin-1-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propan-1-one
• 别名: N,N-diethyl-1-[3-(4-methyl-4H-1,2,4-triazol-3-yl)propanoyl]pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.9581802
• LogD (pH = 7.4): -2.569071
• Log P: -0.6132005
• 摩尔折射率: 81.1582 cm^3
• 极化性: 30.295263 Å^3
• 极化表面积: 54.26 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: 4
• 质子供体: 0
• Log P: -0.08
• LOG S: -2.48
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6