1-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-3-[1-(thiophen-2-ylmethyl)-1H-pyrazol-5-yl]urea

• ChemBase编号: 478836
• 分子式: C16H21N7OS
• 平均质量: 359.44924
• 单一同位素质量: 359.15282933
• SMILES: n1c(n(nc1C)CCCNC(=O)Nc1n(ncc1)Cc1sccc1)C
• Canonical SMILES: O=C(Nc1ccnn1Cc1cccs1)NCCCn1nc(nc1C)C
• InChI: InChI=1S/C16H21N7OS/c1-12-19-13(2)22(21-12)9-4-7-17-16(24)20-15-6-8-18-23(15)11-14-5-3-10-25-14/h3,5-6,8,10H,4,7,9,11H2,1-2H3,(H2,17,20,24)
• InChIKey: AZSGIHPYJXWOLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-3-[1-(thiophen-2-ylmethyl)-1H-pyrazol-5-yl]urea
• IUPAC传统名: 1-[3-(dimethyl-1,2,4-triazol-1-yl)propyl]-3-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]urea
• 别名: N-[3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)propyl]-N'-[1-(2-thienylmethyl)-1H-pyrazol-5-yl]urea

理论计算性质

JChem

• Acid pKa: 13.300616
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5097806
• LogD (pH = 7.4): 1.5107781
• Log P: 1.5107913
• 摩尔折射率: 120.2506 cm^3
• 极化性: 35.956448 Å^3
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.97
• LOG S: -2.65
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 7