N-{[1-(propan-2-yl)pyrrolidin-3-yl]methyl}-3-(trimethyl-1H-pyrazol-1-yl)propanamide

• ChemBase编号: 361277
• 分子式: C17H30N4O
• 平均质量: 306.4463
• 单一同位素质量: 306.2419616
• SMILES: n1(nc(c(c1C)C)C)CCC(=O)NCC1CN(CC1)C(C)C
• Canonical SMILES: O=C(CCn1nc(c(c1C)C)C)NCC1CCN(C1)C(C)C
• InChI: InChI=1S/C17H30N4O/c1-12(2)20-8-6-16(11-20)10-18-17(22)7-9-21-15(5)13(3)14(4)19-21/h12,16H,6-11H2,1-5H3,(H,18,22)
• InChIKey: GYLSWSZGSJPKJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(propan-2-yl)pyrrolidin-3-yl]methyl}-3-(trimethyl-1H-pyrazol-1-yl)propanamide
• IUPAC传统名: N-[(1-isopropylpyrrolidin-3-yl)methyl]-3-(trimethylpyrazol-1-yl)propanamide
• 别名: N-[(1-isopropylpyrrolidin-3-yl)methyl]-3-(3,4,5-trimethyl-1H-pyrazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.999242
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.1731546
• LogD (pH = 7.4): -0.95420223
• Log P: 1.2349662
• 摩尔折射率: 101.9834 cm^3
• 极化性: 34.68571 Å^3
• 极化表面积: 50.16 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: 1.9
• LOG S: -3.06
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6