N-cyclopropyl-5-(1H-imidazol-2-yl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]thiophene-2-carboxamide

• ChemBase编号: 508538
• 分子式: C18H21N5OS
• 平均质量: 355.45724
• 单一同位素质量: 355.14668132
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)c1sc(c2ncc[nH]2)cc1)C1CC1
• Canonical SMILES: O=C(N(C1CC1)Cc1c(C)nn(c1C)C)c1ccc(s1)c1[nH]ccn1
• InChI: InChI=1S/C18H21N5OS/c1-11-14(12(2)22(3)21-11)10-23(13-4-5-13)18(24)16-7-6-15(25-16)17-19-8-9-20-17/h6-9,13H,4-5,10H2,1-3H3,(H,19,20)
• InChIKey: SSBWNRUBJALOFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-5-(1H-imidazol-2-yl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]thiophene-2-carboxamide
• IUPAC传统名: N-cyclopropyl-5-(1H-imidazol-2-yl)-N-[(trimethylpyrazol-4-yl)methyl]thiophene-2-carboxamide
• 别名: N-cyclopropyl-5-(1H-imidazol-2-yl)-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.750577
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7245151
• LogD (pH = 7.4): 2.0296836
• Log P: 2.0359552
• 摩尔折射率: 120.1286 cm^3
• 极化性: 37.263454 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.63
• LOG S: -3.18
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5