5-[1-(2-aminoacetyl)pyrrolidin-2-yl]-N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]thiophene-2-carboxamide

• ChemBase编号: 440548
• 分子式: C18H23N5O2S
• 平均质量: 373.47252
• 单一同位素质量: 373.157246
• SMILES: N1(C(c2sc(C(=O)NCc3n[nH]c(c3)C3CC3)cc2)CCC1)C(=O)CN
• Canonical SMILES: NCC(=O)N1CCCC1c1ccc(s1)C(=O)NCc1n[nH]c(c1)C1CC1
• InChI: InChI=1S/C18H23N5O2S/c19-9-17(24)23-7-1-2-14(23)15-5-6-16(26-15)18(25)20-10-12-8-13(22-21-12)11-3-4-11/h5-6,8,11,14H,1-4,7,9-10,19H2,(H,20,25)(H,21,22)
• InChIKey: JXBYQRYCCJBSRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(2-aminoacetyl)pyrrolidin-2-yl]-N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]thiophene-2-carboxamide
• IUPAC传统名: 5-[1-(2-aminoacetyl)pyrrolidin-2-yl]-N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]thiophene-2-carboxamide
• 别名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-5-(1-glycyl-2-pyrrolidinyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.592878
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.9514854
• LogD (pH = 7.4): -0.26719478
• Log P: 0.5360684
• 摩尔折射率: 100.2128 cm^3
• 极化性: 37.896942 Å^3
• 极化表面积: 104.11 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: 4
• 质子供体: 3
• Log P: 0.3
• LOG S: -3.49
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 6