2-cyclopropyl-5-{1-[(3-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-yl}pyrimidine

• ChemBase编号: 401520
• 分子式: C17H17N5O
• 平均质量: 307.34978
• 单一同位素质量: 307.14331019
• SMILES: n1(c(ncn1)c1cnc(nc1)C1CC1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)Cn1ncnc1c1cnc(nc1)C1CC1
• InChI: InChI=1S/C17H17N5O/c1-23-15-4-2-3-12(7-15)10-22-17(20-11-21-22)14-8-18-16(19-9-14)13-5-6-13/h2-4,7-9,11,13H,5-6,10H2,1H3
• InChIKey: YGNCYQSRHQOJJP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.467679
• LogD (pH = 7.4): 2.467725
• Log P: 2.4677255
• 摩尔折射率: 109.0008 cm^3
• 极化性: 33.330032 Å^3
• 极化表面积: 65.72 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: 5
• 质子供体: 0
• Log P: 1.91
• LOG S: -3.07
• 极化表面积: 65.72 Å^2
• 可自由旋转的化学键: 5