1-{1-[2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]piperidin-4-yl}-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase编号: 416804
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: c1(=O)n(c2c([nH]1)cccc2)C1CCN(C(=O)C(c2c([nH]nc2C)C)N)CC1
• Canonical SMILES: O=C(C(c1c(C)n[nH]c1C)N)N1CCC(CC1)n1c(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C19H24N6O2/c1-11-16(12(2)23-22-11)17(20)18(26)24-9-7-13(8-10-24)25-15-6-4-3-5-14(15)21-19(25)27/h3-6,13,17H,7-10,20H2,1-2H3,(H,21,27)(H,22,23)
• InChIKey: NGXGYZAUVCYEHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]piperidin-4-yl}-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC传统名: 1-{1-[2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]piperidin-4-yl}-3H-1,3-benzodiazol-2-one
• 别名: 1-{1-[amino(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]piperidin-4-yl}-1,3-dihydro-2H-benzimidazol-2-one

理论计算性质

JChem

• Acid pKa: 12.894531
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.7627038
• LogD (pH = 7.4): -0.1979275
• Log P: 0.09152426
• 摩尔折射率: 103.9792 cm^3
• 极化性: 38.600334 Å^3
• 极化表面积: 107.35 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.02
• LOG S: -2.76
• 极化表面积: 112.8 Å^2
• 可自由旋转的化学键: 3