N-methyl-1-(oxolan-2-ylmethyl)-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 345997
• 分子式: C16H23N5O2S
• 平均质量: 349.45112
• 单一同位素质量: 349.157246
• SMILES: c1(nnn(c1)CC1OCCC1)C(=O)N(Cc1nc(sc1)C(C)C)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)CC1CCCO1)Cc1csc(n1)C(C)C
• InChI: InChI=1S/C16H23N5O2S/c1-11(2)15-17-12(10-24-15)7-20(3)16(22)14-9-21(19-18-14)8-13-5-4-6-23-13/h9-11,13H,4-8H2,1-3H3
• InChIKey: AQPNQFOHTZLBHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-(oxolan-2-ylmethyl)-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methyl-1-(oxolan-2-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methyl-1-(tetrahydro-2-furanylmethyl)-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): 1.9533923
• LogD (pH = 7.4): 1.953979
• Log P: 1.9539864
• 摩尔折射率: 103.0138 cm^3
• 极化性: 34.775013 Å^3
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.63
• LOG S: -2.52
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 6