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

• ChemBase编号: 598532
• 分子式: C22H29N5O3S
• 平均质量: 443.56236
• 单一同位素质量: 443.19911081
• SMILES: n1(c(nnc1SCc1ncccc1)CN(Cc1oc(cc1)COC)C)CC1OCCC1
• Canonical SMILES: COCc1ccc(o1)CN(Cc1nnc(n1CC1CCCO1)SCc1ccccn1)C
• InChI: InChI=1S/C22H29N5O3S/c1-26(12-19-8-9-20(30-19)15-28-2)14-21-24-25-22(27(21)13-18-7-5-11-29-18)31-16-17-6-3-4-10-23-17/h3-4,6,8-10,18H,5,7,11-16H2,1-2H3
• InChIKey: GTYFYVNLOIYKPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[5-(methoxymethyl)furan-2-yl]methyl}(methyl){[4-(oxolan-2-ylmethyl)-5-[(pyridin-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]methyl}amine
• IUPAC传统名: {[5-(methoxymethyl)furan-2-yl]methyl}(methyl){[4-(oxolan-2-ylmethyl)-5-[(pyridin-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl]methyl}amine
• 别名: 1-[5-(methoxymethyl)-2-furyl]-N-methyl-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.2940916
• LogD (pH = 7.4): 1.7124562
• Log P: 1.7210559
• 摩尔折射率: 123.0115 cm^3
• 极化性: 46.855804 Å^3
• 极化表面积: 78.44 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: -0.19
• LOG S: -3.74
• 极化表面积: 78.44 Å^2
• 可自由旋转的化学键: 10