N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-methyl-3-(trimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase编号: 356597
• 分子式: C18H29N5O
• 平均质量: 331.45576
• 单一同位素质量: 331.23721057
• SMILES: n1n(c(c(c1C)CCC(=O)N(Cc1cc(n[nH]1)C(C)(C)C)C)C)C
• Canonical SMILES: CN(C(=O)CCc1c(C)nn(c1C)C)Cc1[nH]nc(c1)C(C)(C)C
• InChI: InChI=1S/C18H29N5O/c1-12-15(13(2)23(7)21-12)8-9-17(24)22(6)11-14-10-16(20-19-14)18(3,4)5/h10H,8-9,11H2,1-7H3,(H,19,20)
• InChIKey: PSUKVNMFQSCLRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-methyl-3-(trimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-[(5-tert-butyl-2H-pyrazol-3-yl)methyl]-N-methyl-3-(trimethylpyrazol-4-yl)propanamide
• 别名: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-methyl-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.413527
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3312461
• LogD (pH = 7.4): 2.3342898
• Log P: 2.3343287
• 摩尔折射率: 108.6982 cm^3
• 极化性: 36.522057 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: 1.08
• LOG S: -2.54
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 6