N-cyclopropyl-3-(1-methyl-1H-pyrazol-5-yl)-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]propanamide

• ChemBase编号: 470981
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: n1(ncc(c1)CN(C1CC1)C(=O)CCc1n(ncc1)C)c1ccccc1
• Canonical SMILES: O=C(N(C1CC1)Cc1cnn(c1)c1ccccc1)CCc1ccnn1C
• InChI: InChI=1S/C20H23N5O/c1-23-17(11-12-21-23)9-10-20(26)24(18-7-8-18)14-16-13-22-25(15-16)19-5-3-2-4-6-19/h2-6,11-13,15,18H,7-10,14H2,1H3
• InChIKey: BLYZNHNXTBJPBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-(1-methyl-1H-pyrazol-5-yl)-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]propanamide
• IUPAC传统名: N-cyclopropyl-3-(2-methylpyrazol-3-yl)-N-[(1-phenylpyrazol-4-yl)methyl]propanamide
• 别名: N-cyclopropyl-3-(1-methyl-1H-pyrazol-5-yl)-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1636314
• LogD (pH = 7.4): 2.1637802
• Log P: 2.1637821
• 摩尔折射率: 112.7026 cm^3
• 极化性: 38.934326 Å^3
• 极化表面积: 55.95 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: 0
• Log P: 1.47
• LOG S: -3.0
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 7