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

• ChemBase编号: 833670
• 分子式: C21H27FN4S
• 平均质量: 386.5292832
• 单一同位素质量: 386.1940461
• SMILES: n1(c(nnc1SCc1cc(F)ccc1)CN(CC1CC=CCC1)C)CC=C
• Canonical SMILES: C=CCn1c(nnc1SCc1cccc(c1)F)CN(CC1CCC=CC1)C
• InChI: InChI=1S/C21H27FN4S/c1-3-12-26-20(15-25(2)14-17-8-5-4-6-9-17)23-24-21(26)27-16-18-10-7-11-19(22)13-18/h3-5,7,10-11,13,17H,1,6,8-9,12,14-16H2,2H3
• InChIKey: FAJQZQIWRUAINE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (cyclohex-3-en-1-ylmethyl)[(5-{[(3-fluorophenyl)methyl]sulfanyl}-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl)methyl]methylamine
• IUPAC传统名: (cyclohex-3-en-1-ylmethyl)[(5-{[(3-fluorophenyl)methyl]sulfanyl}-4-(prop-2-en-1-yl)-1,2,4-triazol-3-yl)methyl]methylamine
• 别名: ({4-allyl-5-[(3-fluorobenzyl)thio]-4H-1,2,4-triazol-3-yl}methyl)(3-cyclohexen-1-ylmethyl)methylamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7175431
• LogD (pH = 7.4): 4.3477116
• Log P: 4.692039
• 摩尔折射率: 115.1301 cm^3
• 极化性: 42.829178 Å^3
• 极化表面积: 33.95 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: 4
• 质子供体: 0
• Log P: 3.8
• LOG S: -5.49
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 9