3-({cyclopropyl[(trimethyl-1H-pyrazol-4-yl)methyl]carbamoyl}amino)-4-methylbenzamide

• ChemBase编号: 603009
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)Nc1cc(C(=O)N)ccc1C)C1CC1
• Canonical SMILES: O=C(N(C1CC1)Cc1c(C)nn(c1C)C)Nc1cc(ccc1C)C(=O)N
• InChI: InChI=1S/C19H25N5O2/c1-11-5-6-14(18(20)25)9-17(11)21-19(26)24(15-7-8-15)10-16-12(2)22-23(4)13(16)3/h5-6,9,15H,7-8,10H2,1-4H3,(H2,20,25)(H,21,26)
• InChIKey: KEKIYTQHYCFYPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({cyclopropyl[(trimethyl-1H-pyrazol-4-yl)methyl]carbamoyl}amino)-4-methylbenzamide
• IUPAC传统名: 3-({cyclopropyl[(trimethylpyrazol-4-yl)methyl]carbamoyl}amino)-4-methylbenzamide
• 别名: 3-[({cyclopropyl[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]amino}carbonyl)amino]-4-methylbenzamide

理论计算性质

JChem

• Acid pKa: 13.158952
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6355829
• LogD (pH = 7.4): 1.6376269
• Log P: 1.6376537
• 摩尔折射率: 113.9791 cm^3
• 极化性: 37.439117 Å^3
• 极化表面积: 93.25 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: 2
• Log P: 1.3
• LOG S: -2.9
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 5