N-methyl-5-{1-[(1-methyl-1H-imidazol-2-yl)methyl]pyrrolidin-2-yl}-N-(1H-pyrazol-5-ylmethyl)thiophene-2-carboxamide

• ChemBase编号: 702018
• 分子式: C19H24N6OS
• 平均质量: 384.49846
• 单一同位素质量: 384.17323042
• SMILES: c1(sc(C2N(Cc3n(ccn3)C)CCC2)cc1)C(=O)N(Cc1[nH]ncc1)C
• Canonical SMILES: O=C(N(Cc1[nH]ncc1)C)c1ccc(s1)C1CCCN1Cc1nccn1C
• InChI: InChI=1S/C19H24N6OS/c1-23-11-9-20-18(23)13-25-10-3-4-15(25)16-5-6-17(27-16)19(26)24(2)12-14-7-8-21-22-14/h5-9,11,15H,3-4,10,12-13H2,1-2H3,(H,21,22)
• InChIKey: HKCQFXOIWXXTEA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.973798
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4799865
• LogD (pH = 7.4): 1.5138243
• Log P: 1.5750241
• 摩尔折射率: 107.3263 cm^3
• 极化性: 40.107628 Å^3
• 极化表面积: 70.05 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: 1
• Log P: 0.74
• LOG S: -2.64
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 6