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

• ChemBase编号: 536363
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: n1n(c(c(c1C)CCC(=O)NC(C1CC1)c1nccc(c1)C)C)C
• Canonical SMILES: O=C(NC(c1nccc(c1)C)C1CC1)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C19H26N4O/c1-12-9-10-20-17(11-12)19(15-5-6-15)21-18(24)8-7-16-13(2)22-23(4)14(16)3/h9-11,15,19H,5-8H2,1-4H3,(H,21,24)
• InChIKey: JNUWYVDFAUNGNZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.488289
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2468827
• LogD (pH = 7.4): 2.3242328
• Log P: 2.3253152
• 摩尔折射率: 105.9921 cm^3
• 极化性: 36.24461 Å^3
• 极化表面积: 59.81 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: 1.12
• LOG S: -1.24
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6