N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide

• ChemBase编号: 738687
• 分子式: C17H26N4O2S
• 平均质量: 350.47894
• 单一同位素质量: 350.17764709
• SMILES: n1(nc(cc1C)C)CC1(CC1)CNC(=O)C1NC(=O)C(SC1)(C)C
• Canonical SMILES: O=C(C1CSC(C(=O)N1)(C)C)NCC1(CC1)Cn1nc(cc1C)C
• InChI: InChI=1S/C17H26N4O2S/c1-11-7-12(2)21(20-11)10-17(5-6-17)9-18-14(22)13-8-24-16(3,4)15(23)19-13/h7,13H,5-6,8-10H2,1-4H3,(H,18,22)(H,19,23)
• InChIKey: JAXVZFVCKKTEPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide
• IUPAC传统名: N-({1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl}methyl)-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide
• 别名: N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.995305
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.609352
• LogD (pH = 7.4): 0.6122407
• Log P: 0.6123766
• 摩尔折射率: 106.3891 cm^3
• 极化性: 36.81163 Å^3
• 极化表面积: 76.02 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: 3
• 质子供体: 2
• Log P: 0.97
• LOG S: -2.58
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 5