N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-1-(naphthalen-1-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 718357
• 分子式: C22H18N6OS
• 平均质量: 414.48292
• 单一同位素质量: 414.12628023
• SMILES: c1(nnn(c1)Cc1c2c(ccc1)cccc2)C(=O)N(Cc1cc2c(nsn2)cc1)C
• Canonical SMILES: O=C(c1nnn(c1)Cc1cccc2c1cccc2)N(Cc1ccc2c(c1)nsn2)C
• InChI: InChI=1S/C22H18N6OS/c1-27(12-15-9-10-19-20(11-15)25-30-24-19)22(29)21-14-28(26-23-21)13-17-7-4-6-16-5-2-3-8-18(16)17/h2-11,14H,12-13H2,1H3
• InChIKey: VXWCZUPLWZHBOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-1-(naphthalen-1-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-1-(naphthalen-1-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-1-(1-naphthylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.2861247
• LogD (pH = 7.4): 4.2861247
• Log P: 4.2861247
• 摩尔折射率: 127.976 cm^3
• 极化性: 45.69732 Å^3
• 极化表面积: 76.8 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: 6
• 质子供体: 0
• Log P: 3.36
• LOG S: -4.33
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 5