N-[3-(dimethyl-1,3-thiazol-2-yl)propyl]-3-(trimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase编号: 847558
• 分子式: C17H26N4OS
• 平均质量: 334.47954
• 单一同位素质量: 334.18273247
• SMILES: n1n(c(c(c1C)CCC(=O)NCCCc1nc(c(s1)C)C)C)C
• Canonical SMILES: O=C(CCc1c(C)nn(c1C)C)NCCCc1sc(c(n1)C)C
• InChI: InChI=1S/C17H26N4OS/c1-11-14(4)23-17(19-11)7-6-10-18-16(22)9-8-15-12(2)20-21(5)13(15)3/h6-10H2,1-5H3,(H,18,22)
• InChIKey: GVGANTGCIFMWST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethyl-1,3-thiazol-2-yl)propyl]-3-(trimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-[3-(dimethyl-1,3-thiazol-2-yl)propyl]-3-(trimethylpyrazol-4-yl)propanamide
• 别名: N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.559559
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9866675
• LogD (pH = 7.4): 1.9903777
• Log P: 1.990425
• 摩尔折射率: 105.5803 cm^3
• 极化性: 35.57961 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.27
• LOG S: -3.58
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7