N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-3-(trimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase编号: 770243
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)CNC(=O)CCc1c(n(nc1C)C)C)C
• Canonical SMILES: O=C(CCc1c(C)nn(c1C)C)NCc1ccc2c(c1)n(C)c(=O)n2C
• InChI: InChI=1S/C19H25N5O2/c1-12-15(13(2)24(5)21-12)7-9-18(25)20-11-14-6-8-16-17(10-14)23(4)19(26)22(16)3/h6,8,10H,7,9,11H2,1-5H3,(H,20,25)
• InChIKey: UPYAHJCNGXTQSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-3-(trimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-[(1,3-dimethyl-2-oxo-1,3-benzodiazol-5-yl)methyl]-3-(trimethylpyrazol-4-yl)propanamide
• 别名: N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)methyl]-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.273344
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.215204
• LogD (pH = 7.4): 1.2176914
• Log P: 1.2177233
• 摩尔折射率: 112.1113 cm^3
• 极化性: 37.711674 Å^3
• 极化表面积: 70.47 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: 3
• 质子供体: 1
• Log P: 0.98
• LOG S: -2.63
• 极化表面积: 73.85 Å^2
• 可自由旋转的化学键: 5