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

• ChemBase编号: 334517
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c1(c(n(nc1)C)C)CN1CC(CNC(=O)c2cc(C#N)ccc2)CC1
• Canonical SMILES: N#Cc1cccc(c1)C(=O)NCC1CCN(C1)Cc1cnn(c1C)C
• InChI: InChI=1S/C19H23N5O/c1-14-18(11-22-23(14)2)13-24-7-6-16(12-24)10-21-19(25)17-5-3-4-15(8-17)9-20/h3-5,8,11,16H,6-7,10,12-13H2,1-2H3,(H,21,25)
• InChIKey: YWDAEEIQRULATL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.445435
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5368413
• LogD (pH = 7.4): 0.21415567
• Log P: 1.3399478
• 摩尔折射率: 109.9897 cm^3
• 极化性: 36.759846 Å^3
• 极化表面积: 73.95 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: 1
• Log P: 0.75
• LOG S: -2.57
• 极化表面积: 73.95 Å^2
• 可自由旋转的化学键: 5