5-amino-N-({1-[(2,5-dimethylphenyl)methyl]pyrrolidin-3-yl}methyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 851774
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: c1(cc([nH]n1)N)C(=O)NCC1CN(Cc2c(ccc(c2)C)C)CC1
• Canonical SMILES: Cc1ccc(c(c1)CN1CCC(C1)CNC(=O)c1n[nH]c(c1)N)C
• InChI: InChI=1S/C18H25N5O/c1-12-3-4-13(2)15(7-12)11-23-6-5-14(10-23)9-20-18(24)16-8-17(19)22-21-16/h3-4,7-8,14H,5-6,9-11H2,1-2H3,(H,20,24)(H3,19,21,22)
• InChIKey: PQWZUQUTBQZUMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.805388
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.4970162
• LogD (pH = 7.4): -0.0789073
• Log P: 1.3943135
• 摩尔折射率: 97.5665 cm^3
• 极化性: 36.08077 Å^3
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 0.91
• LOG S: -2.37
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 5