2-(2-ethyl-1H-1,3-benzodiazol-1-yl)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}butanamide

• ChemBase编号: 475010
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: n1(c(nc2c1cccc2)CC)C(C(=O)NCc1n[nH]c(c1)COC)CC
• Canonical SMILES: COCc1[nH]nc(c1)CNC(=O)C(n1c(CC)nc2c1cccc2)CC
• InChI: InChI=1S/C19H25N5O2/c1-4-16(19(25)20-11-13-10-14(12-26-3)23-22-13)24-17-9-7-6-8-15(17)21-18(24)5-2/h6-10,16H,4-5,11-12H2,1-3H3,(H,20,25)(H,22,23)
• InChIKey: GBFQEOXGYSVPIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-ethyl-1H-1,3-benzodiazol-1-yl)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}butanamide
• IUPAC传统名: 2-(2-ethyl-1,3-benzodiazol-1-yl)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}butanamide
• 别名: 2-(2-ethyl-1H-benzimidazol-1-yl)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}butanamide

理论计算性质

JChem

• Acid pKa: 11.77025
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6584934
• LogD (pH = 7.4): 2.184026
• Log P: 2.198691
• 摩尔折射率: 99.9766 cm^3
• 极化性: 39.430843 Å^3
• 极化表面积: 84.83 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: 2
• Log P: 2.0
• LOG S: -3.5
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 8