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

• ChemBase编号: 479756
• 分子式: C16H23N5O
• 平均质量: 301.38672
• 单一同位素质量: 301.19026038
• SMILES: c1(C(=O)N(Cc2n(ccn2)C)C2CC2)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N(C1CC1)Cc1nccn1C
• InChI: InChI=1S/C16H23N5O/c1-4-8-21-12(2)14(10-18-21)16(22)20(13-5-6-13)11-15-17-7-9-19(15)3/h7,9-10,13H,4-6,8,11H2,1-3H3
• InChIKey: BWFLMXUVIKKVJN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5979218
• LogD (pH = 7.4): 1.1287495
• Log P: 1.1464001
• 摩尔折射率: 97.2578 cm^3
• 极化性: 32.001762 Å^3
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.95
• LOG S: -2.21
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 6