N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-(trimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase编号: 480151
• 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)NCCc1c(n(nc1C)CC)C)C)C
• Canonical SMILES: CCn1nc(c(c1C)CCNC(=O)CCc1c(C)nn(c1C)C)C
• InChI: InChI=1S/C18H29N5O/c1-7-23-15(5)17(13(3)21-23)10-11-19-18(24)9-8-16-12(2)20-22(6)14(16)4/h7-11H2,1-6H3,(H,19,24)
• InChIKey: BXVXLBYVAMQRHX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.685676
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3549656
• LogD (pH = 7.4): 1.3597603
• Log P: 1.3598216
• 摩尔折射率: 120.0909 cm^3
• 极化性: 36.3659 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: 1.52
• LOG S: -2.92
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 7