N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-3-(3-methoxyphenyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 478520
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c1(c(n[nH]c1)c1cc(OC)ccc1)C(=O)NCC1(Cn2nc(cc2C)C)CC1
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1C(=O)NCC1(CC1)Cn1nc(cc1C)C
• InChI: InChI=1S/C21H25N5O2/c1-14-9-15(2)26(25-14)13-21(7-8-21)12-22-20(27)18-11-23-24-19(18)16-5-4-6-17(10-16)28-3/h4-6,9-11H,7-8,12-13H2,1-3H3,(H,22,27)(H,23,24)
• InChIKey: VPYJCFKTEBQASE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.758773
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3525012
• LogD (pH = 7.4): 2.3536508
• Log P: 2.355572
• 摩尔折射率: 119.504 cm^3
• 极化性: 41.84605 Å^3
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.29
• LOG S: -3.92
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 7