5-cyclopropyl-3-methyl-N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-1H-pyrazole-4-carboxamide

• ChemBase编号: 639783
• 分子式: C14H19N5OS
• 平均质量: 305.39856
• 单一同位素质量: 305.13103125
• SMILES: c1(c([nH]nc1C)C1CC1)C(=O)NCc1c(nns1)C(C)C
• Canonical SMILES: O=C(c1c(C)n[nH]c1C1CC1)NCc1snnc1C(C)C
• InChI: InChI=1S/C14H19N5OS/c1-7(2)12-10(21-19-18-12)6-15-14(20)11-8(3)16-17-13(11)9-4-5-9/h7,9H,4-6H2,1-3H3,(H,15,20)(H,16,17)
• InChIKey: VUTKQUZTUXISRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-3-methyl-N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-cyclopropyl-N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-5-methyl-2H-pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-3-methyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.96961
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9264838
• LogD (pH = 7.4): 1.926869
• Log P: 1.9269894
• 摩尔折射率: 83.1427 cm^3
• 极化性: 30.331154 Å^3
• 极化表面积: 83.56 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: 2.89
• LOG S: -3.9
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 5