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

• ChemBase编号: 517115
• 分子式: C18H26ClN5S
• 平均质量: 379.95054
• 单一同位素质量: 379.15974454
• SMILES: n1(c(nnc1SCCN1CCCC1)CN(Cc1cc(Cl)ccc1)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)SCCN1CCCC1)Cc1cccc(c1)Cl
• InChI: InChI=1S/C18H26ClN5S/c1-22(13-15-6-5-7-16(19)12-15)14-17-20-21-18(23(17)2)25-11-10-24-8-3-4-9-24/h5-7,12H,3-4,8-11,13-14H2,1-2H3
• InChIKey: YBRRQDJROABRGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-chlorophenyl)methyl](methyl)[(4-methyl-5-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}-4H-1,2,4-triazol-3-yl)methyl]amine
• IUPAC传统名: [(3-chlorophenyl)methyl](methyl)[(4-methyl-5-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}-1,2,4-triazol-3-yl)methyl]amine
• 别名: (3-chlorobenzyl)methyl[(4-methyl-5-{[2-(1-pyrrolidinyl)ethyl]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): -0.60450584
• LogD (pH = 7.4): 1.8364216
• Log P: 2.938305
• 摩尔折射率: 109.4083 cm^3
• 极化性: 41.44522 Å^3
• 极化表面积: 37.19 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: 5
• 质子供体: 0
• Log P: 1.88
• LOG S: -2.89
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 8