1-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-1-methyl-3-(1,2,3-thiadiazol-5-yl)urea

• ChemBase编号: 703265
• 分子式: C11H14N6OS
• 平均质量: 278.33346
• 单一同位素质量: 278.0949801
• SMILES: C(=O)(Nc1snnc1)N(Cc1n[nH]c(c1)C1CC1)C
• Canonical SMILES: O=C(N(Cc1n[nH]c(c1)C1CC1)C)Nc1cnns1
• InChI: InChI=1S/C11H14N6OS/c1-17(11(18)13-10-5-12-16-19-10)6-8-4-9(15-14-8)7-2-3-7/h4-5,7H,2-3,6H2,1H3,(H,13,18)(H,14,15)
• InChIKey: WODARLNVKOAQBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-1-methyl-3-(1,2,3-thiadiazol-5-yl)urea
• IUPAC传统名: 1-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-1-methyl-3-(1,2,3-thiadiazol-5-yl)urea
• 别名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N-methyl-N'-1,2,3-thiadiazol-5-ylurea

理论计算性质

JChem

• Acid pKa: 9.477571
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8127908
• LogD (pH = 7.4): 0.809518
• Log P: 0.81295604
• 摩尔折射率: 72.9699 cm^3
• 极化性: 26.365044 Å^3
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.45
• LOG S: -1.61
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 4