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

• ChemBase编号: 528253
• 分子式: C19H19ClN4O
• 平均质量: 354.83336
• 单一同位素质量: 354.12473893
• SMILES: n1c(n(nc1c1ccncc1)Cc1cc(Cl)ccc1)C1(CC1)COC
• Canonical SMILES: COCC1(CC1)c1nc(nn1Cc1cccc(c1)Cl)c1ccncc1
• InChI: InChI=1S/C19H19ClN4O/c1-25-13-19(7-8-19)18-22-17(15-5-9-21-10-6-15)23-24(18)12-14-3-2-4-16(20)11-14/h2-6,9-11H,7-8,12-13H2,1H3
• InChIKey: DQVZLZUKUKHESJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9089086
• LogD (pH = 7.4): 3.9100976
• Log P: 3.9101129
• 摩尔折射率: 119.6739 cm^3
• 极化性: 37.93852 Å^3
• 极化表面积: 52.83 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: 2.96
• LOG S: -4.32
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 6