methyl[(3-methylphenyl)methyl]{[4-(oxolan-2-ylmethyl)-5-[(pyridin-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]methyl}amine

• ChemBase编号: 713130
• 分子式: C23H29N5OS
• 平均质量: 423.57426
• 单一同位素质量: 423.20928157
• SMILES: n1(c(nnc1SCc1ncccc1)CN(Cc1cc(ccc1)C)C)CC1OCCC1
• Canonical SMILES: CN(Cc1nnc(n1CC1CCCO1)SCc1ccccn1)Cc1cccc(c1)C
• InChI: InChI=1S/C23H29N5OS/c1-18-7-5-8-19(13-18)14-27(2)16-22-25-26-23(28(22)15-21-10-6-12-29-21)30-17-20-9-3-4-11-24-20/h3-5,7-9,11,13,21H,6,10,12,14-17H2,1-2H3
• InChIKey: RTHGFQXPDLCCPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(3-methylphenyl)methyl]{[4-(oxolan-2-ylmethyl)-5-[(pyridin-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]methyl}amine
• IUPAC传统名: methyl[(3-methylphenyl)methyl]{[4-(oxolan-2-ylmethyl)-5-[(pyridin-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl]methyl}amine
• 别名: N-methyl-1-(3-methylphenyl)-N-{[5-[(2-pyridinylmethyl)thio]-4-(tetrahydro-2-furanylmethyl)-4H-1,2,4-triazol-3-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.39201
• LogD (pH = 7.4): 3.3354812
• Log P: 3.3784528
• 摩尔折射率: 124.2172 cm^3
• 极化性: 47.36888 Å^3
• 极化表面积: 56.07 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: 6
• 质子供体: 0
• Log P: 1.34
• LOG S: -4.73
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 9