2-[1-(3-methylbutyl)-1H-pyrazol-4-yl]-2-[4-(thiomorpholin-4-yl)piperidin-1-yl]acetic acid

• ChemBase编号: 658322
• 分子式: C19H32N4O2S
• 平均质量: 380.54798
• 单一同位素质量: 380.22459728
• SMILES: c1(cn(nc1)CCC(C)C)C(N1CCC(N2CCSCC2)CC1)C(=O)O
• Canonical SMILES: CC(CCn1ncc(c1)C(N1CCC(CC1)N1CCSCC1)C(=O)O)C
• InChI: InChI=1S/C19H32N4O2S/c1-15(2)3-8-23-14-16(13-20-23)18(19(24)25)22-6-4-17(5-7-22)21-9-11-26-12-10-21/h13-15,17-18H,3-12H2,1-2H3,(H,24,25)
• InChIKey: OJOIZSOGCOYNRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(3-methylbutyl)-1H-pyrazol-4-yl]-2-[4-(thiomorpholin-4-yl)piperidin-1-yl]acetic acid
• IUPAC传统名: [1-(3-methylbutyl)pyrazol-4-yl][4-(thiomorpholin-4-yl)piperidin-1-yl]acetic acid
• 别名: [1-(3-methylbutyl)-1H-pyrazol-4-yl](4-thiomorpholin-4-ylpiperidin-1-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 1.7056865
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9736966
• LogD (pH = 7.4): -0.79009354
• Log P: -0.7376027
• 摩尔折射率: 118.5674 cm^3
• 极化性: 41.68766 Å^3
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.43
• LOG S: -6.12
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 7