1-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-3-[1-(1-cyclopropylethyl)-3-methyl-1H-pyrazol-5-yl]urea

• ChemBase编号: 757093
• 分子式: C14H21N7OS
• 平均质量: 335.42784
• 单一同位素质量: 335.15282933
• SMILES: c1(n(nc(c1)C)C(C1CC1)C)NC(=O)NCCc1sc(nn1)N
• Canonical SMILES: O=C(Nc1cc(nn1C(C1CC1)C)C)NCCc1nnc(s1)N
• InChI: InChI=1S/C14H21N7OS/c1-8-7-11(21(20-8)9(2)10-3-4-10)17-14(22)16-6-5-12-18-19-13(15)23-12/h7,9-10H,3-6H2,1-2H3,(H2,15,19)(H2,16,17,22)
• InChIKey: HIBLOIRKFFWDPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-3-[1-(1-cyclopropylethyl)-3-methyl-1H-pyrazol-5-yl]urea
• IUPAC传统名: 1-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-3-[2-(1-cyclopropylethyl)-5-methylpyrazol-3-yl]urea
• 别名: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-N'-[1-(1-cyclopropylethyl)-3-methyl-1H-pyrazol-5-yl]urea

理论计算性质

JChem

• Acid pKa: 13.248696
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.6112741
• LogD (pH = 7.4): 0.6117757
• Log P: 0.61178267
• 摩尔折射率: 101.7473 cm^3
• 极化性: 32.90013 Å^3
• 极化表面积: 110.75 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.37
• LOG S: -2.82
• 极化表面积: 110.75 Å^2
• 可自由旋转的化学键: 6