N-cyclopropyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 860080
• 分子式: C17H19N5OS
• 平均质量: 341.43066
• 单一同位素质量: 341.13103125
• SMILES: c1(C(=O)N(Cc2n(ccn2)C)C2CC2)cc(n[nH]1)c1sc(cc1)C
• Canonical SMILES: Cc1ccc(s1)c1n[nH]c(c1)C(=O)N(C1CC1)Cc1nccn1C
• InChI: InChI=1S/C17H19N5OS/c1-11-3-6-15(24-11)13-9-14(20-19-13)17(23)22(12-4-5-12)10-16-18-7-8-21(16)2/h3,6-9,12H,4-5,10H2,1-2H3,(H,19,20)
• InChIKey: CFQOKOGGBLJAKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-cyclopropyl-N-[(1-methylimidazol-2-yl)methyl]-5-(5-methylthiophen-2-yl)-2H-pyrazole-3-carboxamide
• 别名: N-cyclopropyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-3-(5-methyl-2-thienyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.954044
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.771339
• LogD (pH = 7.4): 2.29059
• Log P: 2.3199182
• 摩尔折射率: 94.2074 cm^3
• 极化性: 36.163036 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: 0.69
• LOG S: -2.28
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5