N-[1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-yl]-2-(2H-indazol-2-yl)acetamide

• ChemBase编号: 510410
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: n1(c(c(cn1)C)NC(=O)Cn1nc2c(c1)cccc2)C(C1CC1)C
• Canonical SMILES: O=C(Nc1c(C)cnn1C(C1CC1)C)Cn1cc2c(n1)cccc2
• InChI: InChI=1S/C18H21N5O/c1-12-9-19-23(13(2)14-7-8-14)18(12)20-17(24)11-22-10-15-5-3-4-6-16(15)21-22/h3-6,9-10,13-14H,7-8,11H2,1-2H3,(H,20,24)
• InChIKey: APMBAOWQZTTYOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-yl]-2-(2H-indazol-2-yl)acetamide
• IUPAC传统名: N-[2-(1-cyclopropylethyl)-4-methylpyrazol-3-yl]-2-(indazol-2-yl)acetamide
• 别名: N-[1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-yl]-2-(2H-indazol-2-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.548073
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9163675
• LogD (pH = 7.4): 2.9164417
• Log P: 2.9164429
• 摩尔折射率: 114.9602 cm^3
• 极化性: 36.092155 Å^3
• 极化表面积: 64.74 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: 2.03
• LOG S: -3.29
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5