3-cyclohexyl-N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-N-methyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 475778
• 分子式: C19H29N5O
• 平均质量: 343.46646
• 单一同位素质量: 343.23721057
• SMILES: c1(C(=O)N(CCCn2nc(cc2C)C)C)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: CN(C(=O)c1c[nH]nc1C1CCCCC1)CCCn1nc(cc1C)C
• InChI: InChI=1S/C19H29N5O/c1-14-12-15(2)24(22-14)11-7-10-23(3)19(25)17-13-20-21-18(17)16-8-5-4-6-9-16/h12-13,16H,4-11H2,1-3H3,(H,20,21)
• InChIKey: AMRAPWUFQWPEOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclohexyl-N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-N-methyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-cyclohexyl-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N-methyl-1H-pyrazole-4-carboxamide
• 别名: 3-cyclohexyl-N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-N-methyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.222439
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4375966
• LogD (pH = 7.4): 2.440662
• Log P: 2.4407668
• 摩尔折射率: 112.0099 cm^3
• 极化性: 37.511578 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.87
• LOG S: -4.15
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 6