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

• ChemBase编号: 823071
• 分子式: C19H29N5O
• 平均质量: 343.46646
• 单一同位素质量: 343.23721057
• SMILES: c1(c(n(nc1C)C)C)CN(C1CC1)C(=O)CCc1c(n(nc1C)C)C
• Canonical SMILES: O=C(N(C1CC1)Cc1c(C)nn(c1C)C)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C19H29N5O/c1-12-17(14(3)22(5)20-12)9-10-19(25)24(16-7-8-16)11-18-13(2)21-23(6)15(18)4/h16H,7-11H2,1-6H3
• InChIKey: BUCLVQWTWYKZKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-(trimethyl-1H-pyrazol-4-yl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]propanamide
• IUPAC传统名: N-cyclopropyl-3-(trimethylpyrazol-4-yl)-N-[(trimethylpyrazol-4-yl)methyl]propanamide
• 别名: N-cyclopropyl-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)-N-[(1,3,5-trimethyl-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): 1.3990014
• LogD (pH = 7.4): 1.4035351
• Log P: 1.4035931
• 摩尔折射率: 122.6952 cm^3
• 极化性: 37.47873 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: 1.36
• LOG S: -2.87
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 6