N-cyclohexyl-1-(propan-2-yl)-N-(pyridin-4-ylmethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 740101
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c1(nn(cc1)C(C)C)C(=O)N(Cc1ccncc1)C1CCCCC1
• Canonical SMILES: O=C(N(C1CCCCC1)Cc1ccncc1)c1ccn(n1)C(C)C
• InChI: InChI=1S/C19H26N4O/c1-15(2)23-13-10-18(21-23)19(24)22(17-6-4-3-5-7-17)14-16-8-11-20-12-9-16/h8-13,15,17H,3-7,14H2,1-2H3
• InChIKey: QWZOGCQNCUDWGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-1-(propan-2-yl)-N-(pyridin-4-ylmethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-cyclohexyl-1-isopropyl-N-(pyridin-4-ylmethyl)pyrazole-3-carboxamide
• 别名: N-cyclohexyl-1-isopropyl-N-(pyridin-4-ylmethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0548043
• LogD (pH = 7.4): 3.1627834
• Log P: 3.1644027
• 摩尔折射率: 106.0985 cm^3
• 极化性: 36.27537 Å^3
• 极化表面积: 51.02 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: 1.41
• LOG S: -1.49
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5