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

• ChemBase编号: 557421
• 分子式: C16H19N5S2
• 平均质量: 345.48556
• 单一同位素质量: 345.10818763
• SMILES: n1(c(nnc1SCc1ccncc1)CN(Cc1cscc1)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)SCc1ccncc1)Cc1ccsc1
• InChI: InChI=1S/C16H19N5S2/c1-20(9-14-5-8-22-11-14)10-15-18-19-16(21(15)2)23-12-13-3-6-17-7-4-13/h3-8,11H,9-10,12H2,1-2H3
• InChIKey: VBBNYZLPWMVIGJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5587249
• LogD (pH = 7.4): 2.3309264
• Log P: 2.3529685
• 摩尔折射率: 98.4509 cm^3
• 极化性: 36.92243 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.24
• LOG S: -3.14
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 7