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

• ChemBase编号: 729730
• 分子式: C18H27N5S
• 平均质量: 345.50548
• 单一同位素质量: 345.19871689
• SMILES: n1(c(nnc1SCc1ccncc1)CN(CC1CCCCC1)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)SCc1ccncc1)CC1CCCCC1
• InChI: InChI=1S/C18H27N5S/c1-22(12-15-6-4-3-5-7-15)13-17-20-21-18(23(17)2)24-14-16-8-10-19-11-9-16/h8-11,15H,3-7,12-14H2,1-2H3
• InChIKey: CPRTZAPUPBXTJL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9107505
• LogD (pH = 7.4): 2.6357868
• Log P: 2.9623365
• 摩尔折射率: 102.4775 cm^3
• 极化性: 39.00164 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: 1.87
• LOG S: -3.86
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 7