N-[(3-chloro-1-benzothiophen-2-yl)methyl]-N-methyl-1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 642301
• 分子式: C22H21ClN4OS
• 平均质量: 424.94634
• 单一同位素质量: 424.11245999
• SMILES: c1(nnn(c1)CCCc1ccccc1)C(=O)N(Cc1c(c2c(s1)cccc2)Cl)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)CCCc1ccccc1)Cc1sc2c(c1Cl)cccc2
• InChI: InChI=1S/C22H21ClN4OS/c1-26(15-20-21(23)17-11-5-6-12-19(17)29-20)22(28)18-14-27(25-24-18)13-7-10-16-8-3-2-4-9-16/h2-6,8-9,11-12,14H,7,10,13,15H2,1H3
• InChIKey: GJSZDQJCIAHXSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-chloro-1-benzothiophen-2-yl)methyl]-N-methyl-1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[(3-chloro-1-benzothiophen-2-yl)methyl]-N-methyl-1-(3-phenylpropyl)-1,2,3-triazole-4-carboxamide
• 别名: N-[(3-chloro-1-benzothien-2-yl)methyl]-N-methyl-1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.498758
• LogD (pH = 7.4): 5.498758
• Log P: 5.498758
• 摩尔折射率: 128.3284 cm^3
• 极化性: 45.395958 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.84
• LOG S: -6.03
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 7