N-(2-methoxyethyl)-5-[(2-methyl-1H-1,3-benzodiazol-1-yl)methyl]-N-propyl-1H-pyrazole-3-carboxamide

• ChemBase编号: 768877
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: n1(c(nc2c1cccc2)C)Cc1cc(n[nH]1)C(=O)N(CCOC)CCC
• Canonical SMILES: COCCN(C(=O)c1n[nH]c(c1)Cn1c(C)nc2c1cccc2)CCC
• InChI: InChI=1S/C19H25N5O2/c1-4-9-23(10-11-26-3)19(25)17-12-15(21-22-17)13-24-14(2)20-16-7-5-6-8-18(16)24/h5-8,12H,4,9-11,13H2,1-3H3,(H,21,22)
• InChIKey: BDPXYCLZOMJUGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-5-[(2-methyl-1H-1,3-benzodiazol-1-yl)methyl]-N-propyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-5-[(2-methyl-1,3-benzodiazol-1-yl)methyl]-N-propyl-1H-pyrazole-3-carboxamide
• 别名: N-(2-methoxyethyl)-5-[(2-methyl-1H-benzimidazol-1-yl)methyl]-N-propyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.488092
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4179369
• LogD (pH = 7.4): 2.0461285
• Log P: 2.0711007
• 摩尔折射率: 101.2993 cm^3
• 极化性: 39.149128 Å^3
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.95
• LOG S: -2.6
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 8