N-[(5-chloro-1-benzothiophen-3-yl)methyl]-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 422821
• 分子式: C18H20ClN5OS
• 平均质量: 389.9023
• 单一同位素质量: 389.10770897
• SMILES: c1(nnn(c1)CC1CNCCC1)C(=O)NCc1c2c(sc1)ccc(c2)Cl
• Canonical SMILES: Clc1ccc2c(c1)c(CNC(=O)c1nnn(c1)CC1CCCNC1)cs2
• InChI: InChI=1S/C18H20ClN5OS/c19-14-3-4-17-15(6-14)13(11-26-17)8-21-18(25)16-10-24(23-22-16)9-12-2-1-5-20-7-12/h3-4,6,10-12,20H,1-2,5,7-9H2,(H,21,25)
• InChIKey: AASQEKXVTSYASC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chloro-1-benzothiophen-3-yl)methyl]-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[(5-chloro-1-benzothiophen-3-yl)methyl]-1-(piperidin-3-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-[(5-chloro-1-benzothien-3-yl)methyl]-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.638263
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.40013555
• LogD (pH = 7.4): 0.071847185
• Log P: 2.6656837
• 摩尔折射率: 114.5546 cm^3
• 极化性: 40.347187 Å^3
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.69
• LOG S: -4.34
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 5