4-chloro-1-methyl-N-({1-[(4-methylphenyl)methyl]pyrrolidin-3-yl}methyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 821033
• 分子式: C18H23ClN4O
• 平均质量: 346.85442
• 单一同位素质量: 346.15603906
• SMILES: c1(c(cn(n1)C)Cl)C(=O)NCC1CN(Cc2ccc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(cc1)CN1CCC(C1)CNC(=O)c1nn(cc1Cl)C
• InChI: InChI=1S/C18H23ClN4O/c1-13-3-5-14(6-4-13)10-23-8-7-15(11-23)9-20-18(24)17-16(19)12-22(2)21-17/h3-6,12,15H,7-11H2,1-2H3,(H,20,24)
• InChIKey: UTXURIRJEIJBJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-1-methyl-N-({1-[(4-methylphenyl)methyl]pyrrolidin-3-yl}methyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: 4-chloro-1-methyl-N-({1-[(4-methylphenyl)methyl]pyrrolidin-3-yl}methyl)pyrazole-3-carboxamide
• 别名: 4-chloro-1-methyl-N-{[1-(4-methylbenzyl)pyrrolidin-3-yl]methyl}-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.394336
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.38546288
• LogD (pH = 7.4): 1.2321295
• Log P: 2.7876067
• 摩尔折射率: 108.5924 cm^3
• 极化性: 36.85925 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 1.46
• LOG S: -2.98
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5