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

• ChemBase编号: 747886
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: C(=O)(N(C1CC1)Cc1cn(nc1)C)Nc1cc(C(=O)NC)ccc1OC
• Canonical SMILES: CNC(=O)c1ccc(c(c1)NC(=O)N(C1CC1)Cc1cnn(c1)C)OC
• InChI: InChI=1S/C18H23N5O3/c1-19-17(24)13-4-7-16(26-3)15(8-13)21-18(25)23(14-5-6-14)11-12-9-20-22(2)10-12/h4,7-10,14H,5-6,11H2,1-3H3,(H,19,24)(H,21,25)
• InChIKey: LEQDGPPXCFBFGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({cyclopropyl[(1-methyl-1H-pyrazol-4-yl)methyl]carbamoyl}amino)-4-methoxy-N-methylbenzamide
• IUPAC传统名: 3-({cyclopropyl[(1-methylpyrazol-4-yl)methyl]carbamoyl}amino)-4-methoxy-N-methylbenzamide
• 别名: 3-[({cyclopropyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}carbonyl)amino]-4-methoxy-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 11.665951
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.85922474
• LogD (pH = 7.4): 0.8592822
• Log P: 0.85930556
• 摩尔折射率: 110.5566 cm^3
• 极化性: 36.537457 Å^3
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.19
• LOG S: -3.28
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 6