4-cyano-N-({1-[(3-methyl-1H-pyrazol-5-yl)methyl]pyrrolidin-3-yl}methyl)benzamide

• ChemBase编号: 628275
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: c1([nH]nc(c1)C)CN1CC(CNC(=O)c2ccc(C#N)cc2)CC1
• Canonical SMILES: N#Cc1ccc(cc1)C(=O)NCC1CCN(C1)Cc1[nH]nc(c1)C
• InChI: InChI=1S/C18H21N5O/c1-13-8-17(22-21-13)12-23-7-6-15(11-23)10-20-18(24)16-4-2-14(9-19)3-5-16/h2-5,8,15H,6-7,10-12H2,1H3,(H,20,24)(H,21,22)
• InChIKey: HWQGIFYBADWNRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyano-N-({1-[(3-methyl-1H-pyrazol-5-yl)methyl]pyrrolidin-3-yl}methyl)benzamide
• IUPAC传统名: 4-cyano-N-({1-[(5-methyl-2H-pyrazol-3-yl)methyl]pyrrolidin-3-yl}methyl)benzamide
• 别名: 4-cyano-N-({1-[(3-methyl-1H-pyrazol-5-yl)methyl]pyrrolidin-3-yl}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.272747
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2401277
• LogD (pH = 7.4): 0.4979132
• Log P: 1.0680817
• 摩尔折射率: 94.093 cm^3
• 极化性: 34.999176 Å^3
• 极化表面积: 84.81 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: 4
• 质子供体: 2
• Log P: 0.94
• LOG S: -2.63
• 极化表面积: 84.81 Å^2
• 可自由旋转的化学键: 5