1-cyclohexyl-N-(isoquinolin-5-ylmethyl)-N-methyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 495039
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c1(nnn(c1)C1CCCCC1)C(=O)N(Cc1c2c(cncc2)ccc1)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)C1CCCCC1)Cc1cccc2c1ccnc2
• InChI: InChI=1S/C20H23N5O/c1-24(13-16-7-5-6-15-12-21-11-10-18(15)16)20(26)19-14-25(23-22-19)17-8-3-2-4-9-17/h5-7,10-12,14,17H,2-4,8-9,13H2,1H3
• InChIKey: TWMIADQILDSKCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-N-(isoquinolin-5-ylmethyl)-N-methyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-cyclohexyl-N-(isoquinolin-5-ylmethyl)-N-methyl-1,2,3-triazole-4-carboxamide
• 别名: 1-cyclohexyl-N-(5-isoquinolinylmethyl)-N-methyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.890064
• LogD (pH = 7.4): 2.998002
• Log P: 2.9996207
• 摩尔折射率: 111.7383 cm^3
• 极化性: 39.225975 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.29
• LOG S: -4.01
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4