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

• ChemBase编号: 690872
• 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)CC)C(=O)NCC1(Cn2c(ncc2)C)CC1
• Canonical SMILES: CCn1nc(cc1C(=O)NCC1(CC1)Cn1ccnc1C)CC(C)C
• InChI: InChI=1S/C19H29N5O/c1-5-24-17(11-16(22-24)10-14(2)3)18(25)21-12-19(6-7-19)13-23-9-8-20-15(23)4/h8-9,11,14H,5-7,10,12-13H2,1-4H3,(H,21,25)
• InChIKey: JEPXGFYCQDGVEG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.416907
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.90119
• LogD (pH = 7.4): 1.6702665
• Log P: 1.9136257
• 摩尔折射率: 110.1343 cm^3
• 极化性: 37.52 Å^3
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.33
• LOG S: -2.84
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 8