3-methyl-1-propyl-N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}-1H-pyrazole-4-carboxamide

• ChemBase编号: 727961
• 分子式: C16H23N5O
• 平均质量: 301.38672
• 单一同位素质量: 301.19026038
• SMILES: c1(c(nn(c1)CCC)C)C(=O)NCC1(CC1)Cn1nccc1
• Canonical SMILES: CCCn1nc(c(c1)C(=O)NCC1(CC1)Cn1cccn1)C
• InChI: InChI=1S/C16H23N5O/c1-3-8-20-10-14(13(2)19-20)15(22)17-11-16(5-6-16)12-21-9-4-7-18-21/h4,7,9-10H,3,5-6,8,11-12H2,1-2H3,(H,17,22)
• InChIKey: FLNUUHYUEKXGIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-propyl-N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-methyl-1-propyl-N-{[1-(pyrazol-1-ylmethyl)cyclopropyl]methyl}pyrazole-4-carboxamide
• 别名: 3-methyl-1-propyl-N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.489285
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2833424
• LogD (pH = 7.4): 1.2836089
• Log P: 1.2836126
• 摩尔折射率: 107.6155 cm^3
• 极化性: 32.075123 Å^3
• 极化表面积: 64.74 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: 1.37
• LOG S: -2.57
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 7