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

• ChemBase编号: 678308
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c1(nc(n[nH]1)C)C1N(Cc2cc(OCc3ncccc3)ccc2)CCC1
• Canonical SMILES: Cc1n[nH]c(n1)C1CCCN1Cc1cccc(c1)OCc1ccccn1
• InChI: InChI=1S/C20H23N5O/c1-15-22-20(24-23-15)19-9-5-11-25(19)13-16-6-4-8-18(12-16)26-14-17-7-2-3-10-21-17/h2-4,6-8,10,12,19H,5,9,11,13-14H2,1H3,(H,22,23,24)
• InChIKey: JNHVMMPTMCHGIX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.365986
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8132749
• LogD (pH = 7.4): 2.8669057
• Log P: 2.806992
• 摩尔折射率: 101.7092 cm^3
• 极化性: 38.819645 Å^3
• 极化表面积: 66.93 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: 5
• 质子供体: 1
• Log P: 1.24
• LOG S: -0.5
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 6