4-({methyl[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]amino}methyl)-1H-pyrazole-3-carboxylic acid

• ChemBase编号: 778749
• 分子式: C10H13N5O2S
• 平均质量: 267.30752
• 单一同位素质量: 267.07899568
• SMILES: c1(c(c[nH]n1)CN(Cc1c(nns1)C)C)C(=O)O
• Canonical SMILES: CN(Cc1snnc1C)Cc1c[nH]nc1C(=O)O
• InChI: InChI=1S/C10H13N5O2S/c1-6-8(18-14-12-6)5-15(2)4-7-3-11-13-9(7)10(16)17/h3H,4-5H2,1-2H3,(H,11,13)(H,16,17)
• InChIKey: FRNMSVSAFBIDSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({methyl[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]amino}methyl)-1H-pyrazole-3-carboxylic acid
• IUPAC传统名: 4-({methyl[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]amino}methyl)-1H-pyrazole-3-carboxylic acid
• 别名: 4-({methyl[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]amino}methyl)-1H-pyrazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.9270132
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.8387498
• LogD (pH = 7.4): -2.4405403
• Log P: -1.8177315
• 摩尔折射率: 68.4585 cm^3
• 极化性: 24.946095 Å^3
• 极化表面积: 95.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.45
• LOG S: -1.53
• 极化表面积: 95.0 Å^2
• 可自由旋转的化学键: 5