1-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-1-methyl-3-(5-phenyl-1,3,4-thiadiazol-2-yl)urea

• ChemBase编号: 338332
• 分子式: C17H18N6OS
• 平均质量: 354.42942
• 单一同位素质量: 354.12628023
• SMILES: s1c(NC(=O)N(Cc2n[nH]c(c2)C2CC2)C)nnc1c1ccccc1
• Canonical SMILES: O=C(N(Cc1n[nH]c(c1)C1CC1)C)Nc1nnc(s1)c1ccccc1
• InChI: InChI=1S/C17H18N6OS/c1-23(10-13-9-14(20-19-13)11-7-8-11)17(24)18-16-22-21-15(25-16)12-5-3-2-4-6-12/h2-6,9,11H,7-8,10H2,1H3,(H,19,20)(H,18,22,24)
• InChIKey: CBGWDSYEPXYOCQ-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-(5-phenyl-1,3,4-thiadiazol-2-yl)urea
• IUPAC传统名: 1-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-1-methyl-3-(5-phenyl-1,3,4-thiadiazol-2-yl)urea
• 别名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N-methyl-N'-(5-phenyl-1,3,4-thiadiazol-2-yl)urea

理论计算性质

JChem

• Acid pKa: 10.271628
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5421605
• LogD (pH = 7.4): 2.541733
• Log P: 2.5422888
• 摩尔折射率: 109.4181 cm^3
• 极化性: 36.52835 Å^3
• 极化表面积: 86.8 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: 2
• Log P: 2.39
• LOG S: -3.83
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 5