N-cyclopropyl-3-(4-methyl-4H-1,2,4-triazol-3-yl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]propanamide

• ChemBase编号: 472817
• 分子式: C16H24N6O
• 平均质量: 316.40136
• 单一同位素质量: 316.20115942
• SMILES: c1(c(n(nc1C)C)C)CN(C1CC1)C(=O)CCc1n(cnn1)C
• Canonical SMILES: O=C(N(C1CC1)Cc1c(C)nn(c1C)C)CCc1nncn1C
• InChI: InChI=1S/C16H24N6O/c1-11-14(12(2)21(4)19-11)9-22(13-5-6-13)16(23)8-7-15-18-17-10-20(15)3/h10,13H,5-9H2,1-4H3
• InChIKey: QOAPHNFPBINWKM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.34707895
• LogD (pH = 7.4): -0.34486192
• Log P: -0.3448336
• 摩尔折射率: 101.5437 cm^3
• 极化性: 33.106464 Å^3
• 极化表面积: 68.84 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: 4
• 质子供体: 0
• Log P: -0.25
• LOG S: -2.6
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 6