[(3-cyclohexyl-1H-pyrazol-4-yl)methyl](methyl)[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]amine

• ChemBase编号: 404812
• 分子式: C15H23N5S
• 平均质量: 305.44162
• 单一同位素质量: 305.16741676
• SMILES: c1(c(n[nH]c1)C1CCCCC1)CN(Cc1c(nns1)C)C
• Canonical SMILES: CN(Cc1snnc1C)Cc1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C15H23N5S/c1-11-14(21-19-17-11)10-20(2)9-13-8-16-18-15(13)12-6-4-3-5-7-12/h8,12H,3-7,9-10H2,1-2H3,(H,16,18)
• InChIKey: QEUFWHBGRZTQFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-cyclohexyl-1H-pyrazol-4-yl)methyl](methyl)[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]amine
• IUPAC传统名: [(3-cyclohexyl-1H-pyrazol-4-yl)methyl](methyl)[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]amine
• 别名: 1-(3-cyclohexyl-1H-pyrazol-4-yl)-N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 14.7834
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9999688
• LogD (pH = 7.4): 2.9891603
• Log P: 3.0407193
• 摩尔折射率: 87.368 cm^3
• 极化性: 32.710266 Å^3
• 极化表面积: 57.7 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: 4
• 质子供体: 1
• Log P: 3.5
• LOG S: -3.41
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 5