N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N,5-dimethyl-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 791586
• 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[nH]c(c2)C2CC2)C)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N(Cc1n[nH]c(c1)C1CC1)C
• InChI: InChI=1S/C16H23N5O/c1-4-7-21-11(2)14(9-17-21)16(22)20(3)10-13-8-15(19-18-13)12-5-6-12/h8-9,12H,4-7,10H2,1-3H3,(H,18,19)
• InChIKey: VRGDDPHFUWPRLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N,5-dimethyl-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N,5-dimethyl-1-propylpyrazole-4-carboxamide
• 别名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N,5-dimethyl-1-propyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.06792
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5112846
• LogD (pH = 7.4): 1.5114474
• Log P: 1.5114496
• 摩尔折射率: 98.3764 cm^3
• 极化性: 31.995846 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: -2.47
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 6