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

• ChemBase编号: 507801
• 分子式: C24H22ClN5O2S
• 平均质量: 479.98178
• 单一同位素质量: 479.11827365
• SMILES: n1(c(nnc1SCc1ccncc1)CN(Cc1cc2c(OCO2)cc1)C)c1cc(Cl)ccc1
• Canonical SMILES: CN(Cc1nnc(n1c1cccc(c1)Cl)SCc1ccncc1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H22ClN5O2S/c1-29(13-18-5-6-21-22(11-18)32-16-31-21)14-23-27-28-24(33-15-17-7-9-26-10-8-17)30(23)20-4-2-3-19(25)12-20/h2-12H,13-16H2,1H3
• InChIKey: YXDFTNNPFBJUDQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.5975146
• LogD (pH = 7.4): 4.4316087
• Log P: 4.457763
• 摩尔折射率: 142.0137 cm^3
• 极化性: 51.108467 Å^3
• 极化表面积: 65.3 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.76
• LOG S: -4.91
• 极化表面积: 65.3 Å^2
• 可自由旋转的化学键: 8