N-cyclopropyl-2-(1H-indazol-3-yl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]acetamide

• ChemBase编号: 781172
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)Cc1n[nH]c2c1cccc2)C1CC1
• Canonical SMILES: O=C(N(C1CC1)Cc1c(C)nn(c1C)C)Cc1n[nH]c2c1cccc2
• InChI: InChI=1S/C19H23N5O/c1-12-16(13(2)23(3)22-12)11-24(14-8-9-14)19(25)10-18-15-6-4-5-7-17(15)20-21-18/h4-7,14H,8-11H2,1-3H3,(H,20,21)
• InChIKey: RZOFHJCLJWDKPB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.71228
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.907066
• LogD (pH = 7.4): 1.9090981
• Log P: 1.909145
• 摩尔折射率: 109.0927 cm^3
• 极化性: 37.850388 Å^3
• 极化表面积: 66.81 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: 1.61
• LOG S: -3.04
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5