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

• ChemBase编号: 739602
• 分子式: C22H27ClN6OS
• 平均质量: 459.00738
• 单一同位素质量: 458.16555819
• SMILES: n1(c(nnc1SCC1OCCC1)CN(Cc1n(c2ncc(cc2)Cl)ccc1)C)CC=C
• Canonical SMILES: C=CCn1c(nnc1SCC1CCCO1)CN(Cc1cccn1c1ccc(cn1)Cl)C
• InChI: InChI=1S/C22H27ClN6OS/c1-3-10-29-21(25-26-22(29)31-16-19-7-5-12-30-19)15-27(2)14-18-6-4-11-28(18)20-9-8-17(23)13-24-20/h3-4,6,8-9,11,13,19H,1,5,7,10,12,14-16H2,2H3
• InChIKey: FVMWYPROXIAABO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2844555
• LogD (pH = 7.4): 3.9040992
• Log P: 3.9220066
• 摩尔折射率: 139.0521 cm^3
• 极化性: 48.717144 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: 1.99
• LOG S: -4.79
• 极化表面积: 61.0 Å^2
• 可自由旋转的化学键: 10