1-methyl-3-(propan-2-yl)-N-(thiolan-3-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 455696
• 分子式: C12H19N3OS
• 平均质量: 253.36376
• 单一同位素质量: 253.12488324
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NC1CCSC1
• Canonical SMILES: O=C(c1cc(nn1C)C(C)C)NC1CSCC1
• InChI: InChI=1S/C12H19N3OS/c1-8(2)10-6-11(15(3)14-10)12(16)13-9-4-5-17-7-9/h6,8-9H,4-5,7H2,1-3H3,(H,13,16)
• InChIKey: BWWRMGORVUWOGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-(propan-2-yl)-N-(thiolan-3-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-isopropyl-2-methyl-N-(thiolan-3-yl)pyrazole-3-carboxamide
• 别名: 3-isopropyl-1-methyl-N-(tetrahydro-3-thienyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.526397
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.4070324
• LogD (pH = 7.4): 1.4071077
• Log P: 1.4071087
• 摩尔折射率: 82.3486 cm^3
• 极化性: 26.891665 Å^3
• 极化表面积: 46.92 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: 1
• Log P: 0.62
• LOG S: -1.58
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 3