1-(1-methyl-5-{[2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl}-1H-pyrrol-3-yl)ethan-1-one

• ChemBase编号: 862933
• 分子式: C15H21N5O
• 平均质量: 287.36014
• 单一同位素质量: 287.17461032
• SMILES: c1(nc(n[nH]1)C)C1N(Cc2n(cc(c2)C(=O)C)C)CCC1
• Canonical SMILES: Cc1n[nH]c(n1)C1CCCN1Cc1cc(cn1C)C(=O)C
• InChI: InChI=1S/C15H21N5O/c1-10(21)12-7-13(19(3)8-12)9-20-6-4-5-14(20)15-16-11(2)17-18-15/h7-8,14H,4-6,9H2,1-3H3,(H,16,17,18)
• InChIKey: GASDHDGNSBFZRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methyl-5-{[2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl}-1H-pyrrol-3-yl)ethan-1-one
• IUPAC传统名: 1-(1-methyl-5-{[2-(5-methyl-2H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl}pyrrol-3-yl)ethanone
• 别名: 1-(1-methyl-5-{[2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl}-1H-pyrrol-3-yl)ethanone

理论计算性质

JChem

• Acid pKa: 8.35851
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8411164
• LogD (pH = 7.4): 1.080924
• Log P: 1.1300896
• 摩尔折射率: 83.2483 cm^3
• 极化性: 30.825607 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.4
• LOG S: -1.26
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4