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

• ChemBase编号: 738470
• 分子式: C22H28N6OS
• 平均质量: 424.56232
• 单一同位素质量: 424.20453055
• SMILES: n1(c(nnc1SCC1OCCC1)CN(Cc1n(c2ncccc2)ccc1)C)CC=C
• Canonical SMILES: C=CCn1c(nnc1SCC1CCCO1)CN(Cc1cccn1c1ccccn1)C
• InChI: InChI=1S/C22H28N6OS/c1-3-12-28-21(24-25-22(28)30-17-19-9-7-14-29-19)16-26(2)15-18-8-6-13-27(18)20-10-4-5-11-23-20/h3-6,8,10-11,13,19H,1,7,9,12,14-17H2,2H3
• InChIKey: PLPMCNKGHJITPV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6755621
• LogD (pH = 7.4): 3.2999864
• Log P: 3.317962
• 摩尔折射率: 134.2473 cm^3
• 极化性: 46.84089 Å^3
• 极化表面积: 61.0 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.26
• LOG S: -4.02
• 极化表面积: 61.0 Å^2
• 可自由旋转的化学键: 10