(cyclohex-3-en-1-ylmethyl)({[4-(3-methoxyphenyl)-5-[(2-methylpropyl)sulfanyl]-4H-1,2,4-triazol-3-yl]methyl})methylamine

• ChemBase编号: 708571
• 分子式: C22H32N4OS
• 平均质量: 400.58068
• 单一同位素质量: 400.22968266
• SMILES: n1(c(nnc1SCC(C)C)CN(CC1CC=CCC1)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1c(nnc1SCC(C)C)CN(CC1CCC=CC1)C
• InChI: InChI=1S/C22H32N4OS/c1-17(2)16-28-22-24-23-21(15-25(3)14-18-9-6-5-7-10-18)26(22)19-11-8-12-20(13-19)27-4/h5-6,8,11-13,17-18H,7,9-10,14-16H2,1-4H3
• InChIKey: JNSWCLONXWMBDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (cyclohex-3-en-1-ylmethyl)({[4-(3-methoxyphenyl)-5-[(2-methylpropyl)sulfanyl]-4H-1,2,4-triazol-3-yl]methyl})methylamine
• IUPAC传统名: (cyclohex-3-en-1-ylmethyl)({[4-(3-methoxyphenyl)-5-[(2-methylpropyl)sulfanyl]-1,2,4-triazol-3-yl]methyl})methylamine
• 别名: (3-cyclohexen-1-ylmethyl){[5-(isobutylthio)-4-(3-methoxyphenyl)-4H-1,2,4-triazol-3-yl]methyl}methylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7005174
• LogD (pH = 7.4): 4.3922844
• Log P: 4.8382044
• 摩尔折射率: 131.4427 cm^3
• 极化性: 46.63931 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.65
• LOG S: -4.99
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 7