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

• ChemBase编号: 590044
• 分子式: C20H21N5O2S
• 平均质量: 395.47804
• 单一同位素质量: 395.14159594
• SMILES: C(=O)(N1C(c2sc(C(=O)Nc3n(ncc3)C)cc2)CCC1)c1c(ccnc1)C
• Canonical SMILES: O=C(c1ccc(s1)C1CCCN1C(=O)c1cnccc1C)Nc1ccnn1C
• InChI: InChI=1S/C20H21N5O2S/c1-13-7-9-21-12-14(13)20(27)25-11-3-4-15(25)16-5-6-17(28-16)19(26)23-18-8-10-22-24(18)2/h5-10,12,15H,3-4,11H2,1-2H3,(H,23,26)
• InChIKey: MNTFAUPUUXZMSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methyl-1H-pyrazol-5-yl)-5-[1-(4-methylpyridine-3-carbonyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• IUPAC传统名: N-(2-methylpyrazol-3-yl)-5-[1-(4-methylpyridine-3-carbonyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• 别名: N-(1-methyl-1H-pyrazol-5-yl)-5-{1-[(4-methyl-3-pyridinyl)carbonyl]-2-pyrrolidinyl}-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 12.137934
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.365141
• LogD (pH = 7.4): 2.4107523
• Log P: 2.4113815
• 摩尔折射率: 120.0021 cm^3
• 极化性: 40.15481 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.56
• LOG S: -3.41
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4