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

• ChemBase编号: 332686
• 分子式: C22H22ClN5OS
• 平均质量: 439.96098
• 单一同位素质量: 439.12335903
• SMILES: n1(c(nnc1SCc1ccncc1)CN(Cc1oc(cc1)c1ccc(cc1)Cl)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)SCc1ccncc1)Cc1ccc(o1)c1ccc(cc1)Cl
• InChI: InChI=1S/C22H22ClN5OS/c1-27(13-19-7-8-20(29-19)17-3-5-18(23)6-4-17)14-21-25-26-22(28(21)2)30-15-16-9-11-24-12-10-16/h3-12H,13-15H2,1-2H3
• InChIKey: NESITPHVBGPEPU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.983323
• LogD (pH = 7.4): 3.780423
• Log P: 3.8040442
• 摩尔折射率: 123.5545 cm^3
• 极化性: 47.95023 Å^3
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.58
• LOG S: -5.73
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 8