N-[3-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)propyl]-5-(oxolan-2-yl)thiophene-2-carboxamide

• ChemBase编号: 601605
• 分子式: C17H22ClN3O2S
• 平均质量: 367.89348
• 单一同位素质量: 367.11212564
• SMILES: n1n(c(c(c1C)Cl)C)CCCNC(=O)c1sc(cc1)C1OCCC1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCO1)NCCCn1nc(c(c1C)Cl)C
• InChI: InChI=1S/C17H22ClN3O2S/c1-11-16(18)12(2)21(20-11)9-4-8-19-17(22)15-7-6-14(24-15)13-5-3-10-23-13/h6-7,13H,3-5,8-10H2,1-2H3,(H,19,22)
• InChIKey: FQUHTBDIXXTSCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)propyl]-5-(oxolan-2-yl)thiophene-2-carboxamide
• IUPAC传统名: N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-5-(oxolan-2-yl)thiophene-2-carboxamide
• 别名: N-[3-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)propyl]-5-(tetrahydro-2-furanyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.8887005
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6581933
• LogD (pH = 7.4): 2.658734
• Log P: 2.658741
• 摩尔折射率: 107.8892 cm^3
• 极化性: 36.58111 Å^3
• 极化表面积: 56.15 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: 1
• Log P: 3.0
• LOG S: -4.44
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 6