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

• ChemBase编号: 630971
• 分子式: C19H29N5OS
• 平均质量: 375.53146
• 单一同位素质量: 375.20928157
• SMILES: n1(c(nnc1SCc1ncccc1)CN(CC(C)C)C)CC1OCCC1
• Canonical SMILES: CC(CN(Cc1nnc(n1CC1CCCO1)SCc1ccccn1)C)C
• InChI: InChI=1S/C19H29N5OS/c1-15(2)11-23(3)13-18-21-22-19(24(18)12-17-8-6-10-25-17)26-14-16-7-4-5-9-20-16/h4-5,7,9,15,17H,6,8,10-14H2,1-3H3
• InChIKey: ONMSDZJZWVUBGV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5434722
• LogD (pH = 7.4): 2.1217234
• Log P: 2.3848615
• 摩尔折射率: 108.3076 cm^3
• 极化性: 41.53497 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: 0.92
• LOG S: -3.73
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 8