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

• ChemBase编号: 455129
• 分子式: C20H25N5OS2
• 平均质量: 415.5754
• 单一同位素质量: 415.15005245
• SMILES: n1(c(nnc1SCc1ncccc1)CN(Cc1cscc1)C)CC1OCCC1
• Canonical SMILES: CN(Cc1nnc(n1CC1CCCO1)SCc1ccccn1)Cc1ccsc1
• InChI: InChI=1S/C20H25N5OS2/c1-24(11-16-7-10-27-14-16)13-19-22-23-20(25(19)12-18-6-4-9-26-18)28-15-17-5-2-3-8-21-17/h2-3,5,7-8,10,14,18H,4,6,9,11-13,15H2,1H3
• InChIKey: DBLUVPNFQOOVNM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9458936
• LogD (pH = 7.4): 2.6251547
• Log P: 2.6454732
• 摩尔折射率: 116.2818 cm^3
• 极化性: 44.258846 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: 0.49
• LOG S: -4.07
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 9