N-methyl-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)-N-[1-(1,3-thiazol-2-yl)ethyl]propanamide

• ChemBase编号: 473501
• 分子式: C16H22N4OS
• 平均质量: 318.43708
• 单一同位素质量: 318.15143234
• SMILES: n1[nH]c(c2c1CCCC2)CCC(=O)N(C(c1nccs1)C)C
• Canonical SMILES: O=C(N(C(c1nccs1)C)C)CCc1[nH]nc2c1CCCC2
• InChI: InChI=1S/C16H22N4OS/c1-11(16-17-9-10-22-16)20(2)15(21)8-7-14-12-5-3-4-6-13(12)18-19-14/h9-11H,3-8H2,1-2H3,(H,18,19)
• InChIKey: IOCXWJCEGPAWHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)-N-[1-(1,3-thiazol-2-yl)ethyl]propanamide
• IUPAC传统名: N-methyl-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)-N-[1-(1,3-thiazol-2-yl)ethyl]propanamide
• 别名: N-methyl-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)-N-[1-(1,3-thiazol-2-yl)ethyl]propanamide

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.967259
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.114564
• LogD (pH = 7.4): 2.1156034
• Log P: 2.1156168
• 摩尔折射率: 88.0014 cm^3
• 极化性: 33.263332 Å^3
• 极化表面积: 61.88 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 1.39
• LOG S: -2.71
• 极化表面积: 61.88 Å^2