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

• ChemBase编号: 824394
• 分子式: C23H27N5O3S
• 平均质量: 453.55718
• 单一同位素质量: 453.18346075
• SMILES: n1(c(nnc1SCc1ncccc1)CN(Cc1cc2c(OCO2)cc1)C)CC1OCCC1
• Canonical SMILES: CN(Cc1nnc(n1CC1CCCO1)SCc1ccccn1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H27N5O3S/c1-27(12-17-7-8-20-21(11-17)31-16-30-20)14-22-25-26-23(28(22)13-19-6-4-10-29-19)32-15-18-5-2-3-9-24-18/h2-3,5,7-9,11,19H,4,6,10,12-16H2,1H3
• InChIKey: DGRTXGYAPYFVIE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.8462565
• LogD (pH = 7.4): 2.4710371
• Log P: 2.4882648
• 摩尔折射率: 124.9429 cm^3
• 极化性: 48.076767 Å^3
• 极化表面积: 74.53 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: 8
• 质子供体: 0
• Log P: 0.41
• LOG S: -3.39
• 极化表面积: 74.53 Å^2
• 可自由旋转的化学键: 9