N-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}-1,3-dimethyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 443902
• 分子式: C15H26N4O2
• 平均质量: 294.39254
• 单一同位素质量: 294.20557609
• SMILES: c1(n(nc(c1)C)C)C(=O)NCC1CN(CC1)CCCOC
• Canonical SMILES: COCCCN1CCC(C1)CNC(=O)c1cc(nn1C)C
• InChI: InChI=1S/C15H26N4O2/c1-12-9-14(18(2)17-12)15(20)16-10-13-5-7-19(11-13)6-4-8-21-3/h9,13H,4-8,10-11H2,1-3H3,(H,16,20)
• InChIKey: JYGRWLJBOVCAEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}-1,3-dimethyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}-2,5-dimethylpyrazole-3-carboxamide
• 别名: N-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}-1,3-dimethyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.4549
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.7518582
• LogD (pH = 7.4): -2.4396338
• Log P: -0.3758273
• 摩尔折射率: 94.8837 cm^3
• 极化性: 31.57846 Å^3
• 极化表面积: 59.39 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: 4
• 质子供体: 1
• Log P: -0.27
• LOG S: -2.43
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7