N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N-methyl-2-(1H-pyrazol-1-yl)butanamide

• ChemBase编号: 823572
• 分子式: C15H21N5O
• 平均质量: 287.36014
• 单一同位素质量: 287.17461032
• SMILES: C(=O)(C(n1nccc1)CC)N(Cc1n[nH]c(c1)C1CC1)C
• Canonical SMILES: CCC(C(=O)N(Cc1n[nH]c(c1)C1CC1)C)n1cccn1
• InChI: InChI=1S/C15H21N5O/c1-3-14(20-8-4-7-16-20)15(21)19(2)10-12-9-13(18-17-12)11-5-6-11/h4,7-9,11,14H,3,5-6,10H2,1-2H3,(H,17,18)
• InChIKey: FQHNCOWAPAFPBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N-methyl-2-(1H-pyrazol-1-yl)butanamide
• IUPAC传统名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N-methyl-2-(pyrazol-1-yl)butanamide
• 别名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N-methyl-2-(1H-pyrazol-1-yl)butanamide

理论计算性质

JChem

• Acid pKa: 14.068032
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3440193
• LogD (pH = 7.4): 1.3442421
• Log P: 1.344245
• 摩尔折射率: 91.8004 cm^3
• 极化性: 30.521137 Å^3
• 极化表面积: 66.81 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: 1
• Log P: 1.25
• LOG S: -2.36
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 6