2-[(5-{1-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]pyrrolidin-2-yl}thiophen-2-yl)formamido]acetamide

• ChemBase编号: 599459
• 分子式: C19H27N5O2S
• 平均质量: 389.51498
• 单一同位素质量: 389.18854613
• SMILES: c1(c(nn(c1)CCC)C)CN1C(c2sc(C(=O)NCC(=O)N)cc2)CCC1
• Canonical SMILES: CCCn1nc(c(c1)CN1CCCC1c1ccc(s1)C(=O)NCC(=O)N)C
• InChI: InChI=1S/C19H27N5O2S/c1-3-8-24-12-14(13(2)22-24)11-23-9-4-5-15(23)16-6-7-17(27-16)19(26)21-10-18(20)25/h6-7,12,15H,3-5,8-11H2,1-2H3,(H2,20,25)(H,21,26)
• InChIKey: TTXXIEJDBLVTEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-{1-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]pyrrolidin-2-yl}thiophen-2-yl)formamido]acetamide
• IUPAC传统名: 2-[(5-{1-[(3-methyl-1-propylpyrazol-4-yl)methyl]pyrrolidin-2-yl}thiophen-2-yl)formamido]acetamide
• 别名: N-(2-amino-2-oxoethyl)-5-{1-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-2-pyrrolidinyl}-2-thiophenecarboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.860007
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.75718045
• LogD (pH = 7.4): 0.91883564
• Log P: 1.3339187
• 摩尔折射率: 117.7479 cm^3
• 极化性: 40.368423 Å^3
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.43
• LOG S: -3.26
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 8