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

• ChemBase编号: 573353
• 分子式: C14H21N5OS
• 平均质量: 307.41444
• 单一同位素质量: 307.14668132
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)N(Cc1c(nns1)C)C
• Canonical SMILES: CCn1nc(cc1C(=O)N(Cc1snnc1C)C)C(C)C
• InChI: InChI=1S/C14H21N5OS/c1-6-19-12(7-11(16-19)9(2)3)14(20)18(5)8-13-10(4)15-17-21-13/h7,9H,6,8H2,1-5H3
• InChIKey: SHRQTTREBBDNJV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9277501
• LogD (pH = 7.4): 1.9278191
• Log P: 1.92782
• 摩尔折射率: 95.5384 cm^3
• 极化性: 31.043905 Å^3
• 极化表面积: 63.91 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: 0
• Log P: 0.86
• LOG S: -2.18
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5