N-{1-[({2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}carbamoyl)methyl]-1H-pyrazol-4-yl}-3-phenoxypropanamide

• ChemBase编号: 485327
• 分子式: C19H22N6O3S2
• 平均质量: 446.54638
• 单一同位素质量: 446.11948059
• SMILES: s1c(nnc1C)SCCNC(=O)Cn1ncc(c1)NC(=O)CCOc1ccccc1
• Canonical SMILES: O=C(Cn1ncc(c1)NC(=O)CCOc1ccccc1)NCCSc1nnc(s1)C
• InChI: InChI=1S/C19H22N6O3S2/c1-14-23-24-19(30-14)29-10-8-20-18(27)13-25-12-15(11-21-25)22-17(26)7-9-28-16-5-3-2-4-6-16/h2-6,11-12H,7-10,13H2,1H3,(H,20,27)(H,22,26)
• InChIKey: URCJROPMOHUXTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[({2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}carbamoyl)methyl]-1H-pyrazol-4-yl}-3-phenoxypropanamide
• IUPAC传统名: N-{1-[({2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}carbamoyl)methyl]pyrazol-4-yl}-3-phenoxypropanamide
• 别名: N-{1-[2-({2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]ethyl}amino)-2-oxoethyl]-1H-pyrazol-4-yl}-3-phenoxypropanamide

理论计算性质

JChem

• Acid pKa: 11.770127
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.040043
• LogD (pH = 7.4): 1.0400449
• Log P: 1.0400627
• 摩尔折射率: 129.5857 cm^3
• 极化性: 44.146393 Å^3
• 极化表面积: 111.03 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.29
• LOG S: -5.65
• 极化表面积: 111.03 Å^2
• 可自由旋转的化学键: 11