N-cyclohexyl-3-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 462860
• 分子式: C19H29N5O
• 平均质量: 343.46646
• 单一同位素质量: 343.23721057
• SMILES: c1(C(=O)N(Cc2cn(nc2)C)C2CCCCC2)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)N(C1CCCCC1)Cc1cnn(c1)C)C
• InChI: InChI=1S/C19H29N5O/c1-4-10-23-14-18(15(2)21-23)19(25)24(17-8-6-5-7-9-17)13-16-11-20-22(3)12-16/h11-12,14,17H,4-10,13H2,1-3H3
• InChIKey: GOTYZXRDUBDBQN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6611886
• LogD (pH = 7.4): 2.6613998
• Log P: 2.6614025
• 摩尔折射率: 122.2275 cm^3
• 极化性: 37.50661 Å^3
• 极化表面积: 55.95 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: 0
• Log P: 2.11
• LOG S: -3.51
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 6