[(2Z)-2-chloro-3-phenylprop-2-en-1-yl](methyl){[5-(methylsulfanyl)-4-(oxolan-2-ylmethyl)-4H-1,2,4-triazol-3-yl]methyl}amine

• ChemBase编号: 473623
• 分子式: C19H25ClN4OS
• 平均质量: 392.946
• 单一同位素质量: 392.14376012
• SMILES: n1(c(nnc1SC)CN(C/C(=C/c1ccccc1)/Cl)C)CC1OCCC1
• Canonical SMILES: CSc1nnc(n1CC1CCCO1)CN(C/C(=C/c1ccccc1)/Cl)C
• InChI: InChI=1S/C19H25ClN4OS/c1-23(12-16(20)11-15-7-4-3-5-8-15)14-18-21-22-19(26-2)24(18)13-17-9-6-10-25-17/h3-5,7-8,11,17H,6,9-10,12-14H2,1-2H3/b16-11-
• InChIKey: YXFPFQFGQKCUSW-WJDWOHSUSA-N

名称和登记号

名称

• IUPAC标准名: [(2Z)-2-chloro-3-phenylprop-2-en-1-yl](methyl){[5-(methylsulfanyl)-4-(oxolan-2-ylmethyl)-4H-1,2,4-triazol-3-yl]methyl}amine
• IUPAC传统名: [(2Z)-2-chloro-3-phenylprop-2-en-1-yl](methyl){[5-(methylsulfanyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]methyl}amine
• 别名: (2Z)-2-chloro-N-methyl-N-{[5-(methylthio)-4-(tetrahydro-2-furanylmethyl)-4H-1,2,4-triazol-3-yl]methyl}-3-phenyl-2-propen-1-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3492973
• LogD (pH = 7.4): 3.4335837
• Log P: 3.4347715
• 摩尔折射率: 112.1297 cm^3
• 极化性: 42.252495 Å^3
• 极化表面积: 43.18 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: 2.32
• LOG S: -4.09
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 7