N,N-dimethyl-4-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)piperazine-1-sulfonamide

• ChemBase编号: 821646
• 分子式: C14H25N5O3S
• 平均质量: 343.445
• 单一同位素质量: 343.16781069
• SMILES: S(=O)(=O)(N1CCN(C(=O)c2c(nn(c2)CCC)C)CC1)N(C)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)N1CCN(CC1)S(=O)(=O)N(C)C)C
• InChI: InChI=1S/C14H25N5O3S/c1-5-6-18-11-13(12(2)15-18)14(20)17-7-9-19(10-8-17)23(21,22)16(3)4/h11H,5-10H2,1-4H3
• InChIKey: YQJZHRPRYUYVDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-4-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)piperazine-1-sulfonamide
• IUPAC传统名: N,N-dimethyl-4-(3-methyl-1-propylpyrazole-4-carbonyl)piperazine-1-sulfonamide
• 别名: N,N-dimethyl-4-[(3-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-1-piperazinesulfonamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.7299859
• LogD (pH = 7.4): -0.72985244
• Log P: -0.7298507
• 摩尔折射率: 100.1877 cm^3
• 极化性: 34.424744 Å^3
• 极化表面积: 78.75 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: 0
• Log P: -1.54
• LOG S: -1.7
• 极化表面积: 78.75 Å^2
• 可自由旋转的化学键: 3