4-chloro-N-[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]-1-ethyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 768608
• 分子式: C14H18ClN5O
• 平均质量: 307.77862
• 单一同位素质量: 307.1199879
• SMILES: c1(C(=O)NC(c2n(ccn2)C)C2CC2)n(ncc1Cl)CC
• Canonical SMILES: CCn1ncc(c1C(=O)NC(c1nccn1C)C1CC1)Cl
• InChI: InChI=1S/C14H18ClN5O/c1-3-20-12(10(15)8-17-20)14(21)18-11(9-4-5-9)13-16-6-7-19(13)2/h6-9,11H,3-5H2,1-2H3,(H,18,21)
• InChIKey: XHIBKOKKPFHRTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N-[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]-1-ethyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: 4-chloro-N-[cyclopropyl(1-methylimidazol-2-yl)methyl]-2-ethylpyrazole-3-carboxamide
• 别名: 4-chloro-N-[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]-1-ethyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.325729
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7452024
• LogD (pH = 7.4): 1.2367945
• Log P: 1.2516551
• 摩尔折射率: 91.8458 cm^3
• 极化性: 30.368422 Å^3
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.17
• LOG S: -2.9
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5