2-{3-methyl-5-[(3-phenylpyrrolidin-1-yl)methyl]-1H-1,2,4-triazol-1-yl}pyridine

• ChemBase编号: 499998
• 分子式: C19H21N5
• 平均质量: 319.40354
• 单一同位素质量: 319.1796957
• SMILES: n1(c(nc(n1)C)CN1CC(CC1)c1ccccc1)c1ncccc1
• Canonical SMILES: Cc1nn(c(n1)CN1CCC(C1)c1ccccc1)c1ccccn1
• InChI: InChI=1S/C19H21N5/c1-15-21-19(24(22-15)18-9-5-6-11-20-18)14-23-12-10-17(13-23)16-7-3-2-4-8-16/h2-9,11,17H,10,12-14H2,1H3
• InChIKey: UWADMZAGBLNCPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-methyl-5-[(3-phenylpyrrolidin-1-yl)methyl]-1H-1,2,4-triazol-1-yl}pyridine
• IUPAC传统名: 2-{3-methyl-5-[(3-phenylpyrrolidin-1-yl)methyl]-1,2,4-triazol-1-yl}pyridine
• 别名: 2-{3-methyl-5-[(3-phenylpyrrolidin-1-yl)methyl]-1H-1,2,4-triazol-1-yl}pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0986723
• LogD (pH = 7.4): 2.7953143
• Log P: 3.2408283
• 摩尔折射率: 96.3521 cm^3
• 极化性: 36.24565 Å^3
• 极化表面积: 46.84 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: 0
• Log P: 2.6
• LOG S: -2.74
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4