N-{[1-(methoxymethyl)cyclopropyl]methyl}-1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 854380
• 分子式: C15H25N3O2
• 平均质量: 279.3779
• 单一同位素质量: 279.19467706
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)NCC1(CC1)COC
• Canonical SMILES: COCC1(CNC(=O)c2cc(nn2C)CC(C)C)CC1
• InChI: InChI=1S/C15H25N3O2/c1-11(2)7-12-8-13(18(3)17-12)14(19)16-9-15(5-6-15)10-20-4/h8,11H,5-7,9-10H2,1-4H3,(H,16,19)
• InChIKey: KTMKAFCZOYRXMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(methoxymethyl)cyclopropyl]methyl}-1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{[1-(methoxymethyl)cyclopropyl]methyl}-2-methyl-5-(2-methylpropyl)pyrazole-3-carboxamide
• 别名: 3-isobutyl-N-{[1-(methoxymethyl)cyclopropyl]methyl}-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.434196
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4797626
• LogD (pH = 7.4): 1.4798495
• Log P: 1.4798506
• 摩尔折射率: 90.048 cm^3
• 极化性: 30.048944 Å^3
• 极化表面积: 56.15 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: 0.85
• LOG S: -1.96
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 7