N-cyclopropyl-1-ethyl-3-(propan-2-yl)-N-(1,3-thiazol-2-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 423309
• 分子式: C16H22N4OS
• 平均质量: 318.43708
• 单一同位素质量: 318.15143234
• SMILES: c1(C(=O)N(C2CC2)Cc2nccs2)n(nc(c1)C(C)C)CC
• Canonical SMILES: CCn1nc(cc1C(=O)N(C1CC1)Cc1nccs1)C(C)C
• InChI: InChI=1S/C16H22N4OS/c1-4-20-14(9-13(18-20)11(2)3)16(21)19(12-5-6-12)10-15-17-7-8-22-15/h7-9,11-12H,4-6,10H2,1-3H3
• InChIKey: RWLJLBCTIJFGMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-ethyl-3-(propan-2-yl)-N-(1,3-thiazol-2-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-cyclopropyl-2-ethyl-5-isopropyl-N-(1,3-thiazol-2-ylmethyl)pyrazole-3-carboxamide
• 别名: N-cyclopropyl-1-ethyl-3-isopropyl-N-(1,3-thiazol-2-ylmethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.272535
• LogD (pH = 7.4): 2.2727933
• Log P: 2.2727966
• 摩尔折射率: 98.6114 cm^3
• 极化性: 33.0576 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.45
• LOG S: -2.76
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6