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

• ChemBase编号: 385793
• 分子式: C13H23N5O
• 平均质量: 265.35462
• 单一同位素质量: 265.19026038
• SMILES: n1cnn(c1)CCC(=O)N(CC1(CN(CC1)C)C)C
• Canonical SMILES: CN1CCC(C1)(C)CN(C(=O)CCn1cncn1)C
• InChI: InChI=1S/C13H23N5O/c1-13(5-7-16(2)8-13)9-17(3)12(19)4-6-18-11-14-10-15-18/h10-11H,4-9H2,1-3H3
• InChIKey: JCJGCEKJGWEPGC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.4922473
• LogD (pH = 7.4): -1.8485733
• Log P: -0.35326168
• 摩尔折射率: 86.4473 cm^3
• 极化性: 28.528593 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.54
• LOG S: -1.99
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5