4-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]thiomorpholine

• ChemBase编号: 758803
• 分子式: C13H21N3OS
• 平均质量: 267.39034
• 单一同位素质量: 267.14053331
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)N1CCSCC1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCSCC1)C(C)C
• InChI: InChI=1S/C13H21N3OS/c1-4-16-12(9-11(14-16)10(2)3)13(17)15-5-7-18-8-6-15/h9-10H,4-8H2,1-3H3
• InChIKey: UYHXIWSJOOECSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]thiomorpholine
• IUPAC传统名: 4-(2-ethyl-5-isopropylpyrazole-3-carbonyl)thiomorpholine
• 别名: 4-[(1-ethyl-3-isopropyl-1H-pyrazol-5-yl)carbonyl]thiomorpholine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.7118894
• LogD (pH = 7.4): 1.7119576
• Log P: 1.7119584
• 摩尔折射率: 87.6123 cm^3
• 极化性: 28.72908 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 0.39
• LOG S: -1.48
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3