1-(oxolan-2-ylmethyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 459958
• 分子式: C16H21N5O2S
• 平均质量: 347.43524
• 单一同位素质量: 347.14159594
• SMILES: c1(nnn(c1)CC1OCCC1)C(=O)NCc1nc2c(s1)CCCC2
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCO1)NCc1nc2c(s1)CCCC2
• InChI: InChI=1S/C16H21N5O2S/c22-16(13-10-21(20-19-13)9-11-4-3-7-23-11)17-8-15-18-12-5-1-2-6-14(12)24-15/h10-11H,1-9H2,(H,17,22)
• InChIKey: IKVZVNTXIYSTOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(oxolan-2-ylmethyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(oxolan-2-ylmethyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1-(tetrahydro-2-furanylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.467347
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8136162
• LogD (pH = 7.4): 1.8139895
• Log P: 1.8140277
• 摩尔折射率: 101.3207 cm^3
• 极化性: 33.98755 Å^3
• 极化表面积: 81.93 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: 1
• Log P: 1.01
• LOG S: -4.74
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 5