N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 595166
• 分子式: C19H29N5O
• 平均质量: 343.46646
• 单一同位素质量: 343.23721057
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)NCC1(Cn2nc(cc2C)C)CC1
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)NCC1(CC1)Cn1nc(cc1C)C)C)C
• InChI: InChI=1S/C19H29N5O/c1-13(2)8-16-10-17(23(5)22-16)18(25)20-11-19(6-7-19)12-24-15(4)9-14(3)21-24/h9-10,13H,6-8,11-12H2,1-5H3,(H,20,25)
• InChIKey: SJXSRQNQDBDJKR-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)-1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-({1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl}methyl)-2-methyl-5-(2-methylpropyl)pyrazole-3-carboxamide
• 别名: N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-3-isobutyl-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.434548
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.084227
• LogD (pH = 7.4): 2.087299
• Log P: 2.0873384
• 摩尔折射率: 121.7381 cm^3
• 极化性: 37.43357 Å^3
• 极化表面积: 64.74 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: 3
• 质子供体: 1
• Log P: 2.86
• LOG S: -4.14
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 7