N-cyclopropyl-3-(1H-pyrazol-1-yl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]benzamide

• ChemBase编号: 787148
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)c1cc(n2nccc2)ccc1)C1CC1
• Canonical SMILES: O=C(N(C1CC1)Cc1c(C)nn(c1C)C)c1cccc(c1)n1cccn1
• InChI: InChI=1S/C20H23N5O/c1-14-19(15(2)23(3)22-14)13-24(17-8-9-17)20(26)16-6-4-7-18(12-16)25-11-5-10-21-25/h4-7,10-12,17H,8-9,13H2,1-3H3
• InChIKey: CXJKINNSNDKOPF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3037577
• LogD (pH = 7.4): 2.305859
• Log P: 2.305886
• 摩尔折射率: 113.7599 cm^3
• 极化性: 38.55721 Å^3
• 极化表面积: 55.95 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: 0
• Log P: 2.23
• LOG S: -3.65
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 5