5-[1-(1-propylpiperidin-4-yl)pyrrolidin-2-yl]-N-(1H-pyrazol-3-yl)thiophene-2-carboxamide

• ChemBase编号: 484766
• 分子式: C20H29N5OS
• 平均质量: 387.54216
• 单一同位素质量: 387.20928157
• SMILES: c1(sc(C(=O)Nc2n[nH]cc2)cc1)C1N(C2CCN(CC2)CCC)CCC1
• Canonical SMILES: CCCN1CCC(CC1)N1CCCC1c1ccc(s1)C(=O)Nc1n[nH]cc1
• InChI: InChI=1S/C20H29N5OS/c1-2-11-24-13-8-15(9-14-24)25-12-3-4-16(25)17-5-6-18(27-17)20(26)22-19-7-10-21-23-19/h5-7,10,15-16H,2-4,8-9,11-14H2,1H3,(H2,21,22,23,26)
• InChIKey: DZJGUWFMPIUOFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(1-propylpiperidin-4-yl)pyrrolidin-2-yl]-N-(1H-pyrazol-3-yl)thiophene-2-carboxamide
• IUPAC传统名: 5-[1-(1-propylpiperidin-4-yl)pyrrolidin-2-yl]-N-(1H-pyrazol-3-yl)thiophene-2-carboxamide
• 别名: 5-[1-(1-propyl-4-piperidinyl)-2-pyrrolidinyl]-N-1H-pyrazol-3-yl-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 11.333698
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5585514
• LogD (pH = 7.4): 1.0121963
• Log P: 3.1586983
• 摩尔折射率: 112.744 cm^3
• 极化性: 42.114212 Å^3
• 极化表面积: 64.26 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: 2.54
• LOG S: -4.19
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 6