4-(2-methylpyridin-4-yl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,4-diazepane-1-carboxamide

• ChemBase编号: 363132
• 分子式: C15H17F3N6OS
• 平均质量: 386.3952896
• 单一同位素质量: 386.11366485
• SMILES: c1(sc(NC(=O)N2CCN(c3cc(ncc3)C)CCC2)nn1)C(F)(F)F
• Canonical SMILES: Cc1nccc(c1)N1CCCN(CC1)C(=O)Nc1nnc(s1)C(F)(F)F
• InChI: InChI=1S/C15H17F3N6OS/c1-10-9-11(3-4-19-10)23-5-2-6-24(8-7-23)14(25)20-13-22-21-12(26-13)15(16,17)18/h3-4,9H,2,5-8H2,1H3,(H,20,22,25)
• InChIKey: MMVNTILLWJPMMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methylpyridin-4-yl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,4-diazepane-1-carboxamide
• IUPAC传统名: 4-(2-methylpyridin-4-yl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,4-diazepane-1-carboxamide
• 别名: 4-(2-methylpyridin-4-yl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,4-diazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.201944
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.30340415
• LogD (pH = 7.4): 0.49766004
• Log P: 1.4952642
• 摩尔折射率: 93.4951 cm^3
• 极化性: 32.88715 Å^3
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.59
• LOG S: -3.38
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 2