N-[2-(6-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 592986
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)NCCc1nc2c([nH]1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)[nH]c(n2)CCNC(=O)c1cc(nn1C)CC(C)C
• InChI: InChI=1S/C19H25N5O2/c1-12(2)9-13-10-17(24(3)23-13)19(25)20-8-7-18-21-15-6-5-14(26-4)11-16(15)22-18/h5-6,10-12H,7-9H2,1-4H3,(H,20,25)(H,21,22)
• InChIKey: SJYHAZIWGANYHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(6-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-(5-methoxy-3H-1,3-benzodiazol-2-yl)ethyl]-2-methyl-5-(2-methylpropyl)pyrazole-3-carboxamide
• 别名: 3-isobutyl-N-[2-(6-methoxy-1H-benzimidazol-2-yl)ethyl]-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.743805
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7609527
• LogD (pH = 7.4): 2.1147435
• Log P: 2.1221564
• 摩尔折射率: 111.1947 cm^3
• 极化性: 39.129013 Å^3
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.48
• LOG S: -3.91
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 7