N-({1-[(3-methyl-1H-pyrazol-5-yl)methyl]pyrrolidin-3-yl}methyl)-1-phenylcyclopropane-1-carboxamide

• ChemBase编号: 691860
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: C1(CC1)(C(=O)NCC1CN(Cc2[nH]nc(c2)C)CC1)c1ccccc1
• Canonical SMILES: Cc1n[nH]c(c1)CN1CCC(C1)CNC(=O)C1(CC1)c1ccccc1
• InChI: InChI=1S/C20H26N4O/c1-15-11-18(23-22-15)14-24-10-7-16(13-24)12-21-19(25)20(8-9-20)17-5-3-2-4-6-17/h2-6,11,16H,7-10,12-14H2,1H3,(H,21,25)(H,22,23)
• InChIKey: PJQVOAYFPLKPSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3-methyl-1H-pyrazol-5-yl)methyl]pyrrolidin-3-yl}methyl)-1-phenylcyclopropane-1-carboxamide
• IUPAC传统名: N-({1-[(5-methyl-2H-pyrazol-3-yl)methyl]pyrrolidin-3-yl}methyl)-1-phenylcyclopropane-1-carboxamide
• 别名: N-({1-[(3-methyl-1H-pyrazol-5-yl)methyl]pyrrolidin-3-yl}methyl)-1-phenylcyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.564486
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.50800943
• LogD (pH = 7.4): 1.2356789
• Log P: 1.8274256
• 摩尔折射率: 99.6961 cm^3
• 极化性: 38.18105 Å^3
• 极化表面积: 61.02 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: 2
• Log P: 1.36
• LOG S: -2.83
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6