N-[(3-methyl-1H-pyrazol-5-yl)methyl]-5-[1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]thiophene-2-carboxamide

• ChemBase编号: 374308
• 分子式: C18H21N5OS2
• 平均质量: 387.52224
• 单一同位素质量: 387.11875232
• SMILES: s1c(C2N(Cc3nccs3)CCC2)ccc1C(=O)NCc1[nH]nc(c1)C
• Canonical SMILES: Cc1n[nH]c(c1)CNC(=O)c1ccc(s1)C1CCCN1Cc1nccs1
• InChI: InChI=1S/C18H21N5OS2/c1-12-9-13(22-21-12)10-20-18(24)16-5-4-15(26-16)14-3-2-7-23(14)11-17-19-6-8-25-17/h4-6,8-9,14H,2-3,7,10-11H2,1H3,(H,20,24)(H,21,22)
• InChIKey: PGLKYHRLKXGBLZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.84878
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.96782607
• LogD (pH = 7.4): 1.9813485
• Log P: 2.036305
• 摩尔折射率: 104.378 cm^3
• 极化性: 39.25364 Å^3
• 极化表面积: 73.91 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: 2
• Log P: 1.83
• LOG S: -3.59
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 6