1-methyl-3-phenyl-4-{[3-(pyrrolidin-1-yl)pyrrolidin-1-yl]methyl}-1H-pyrazole

• ChemBase编号: 479353
• 分子式: C19H26N4
• 平均质量: 310.43654
• 单一同位素质量: 310.21574685
• SMILES: c1(c(nn(c1)C)c1ccccc1)CN1CC(N2CCCC2)CC1
• Canonical SMILES: Cn1cc(c(n1)c1ccccc1)CN1CCC(C1)N1CCCC1
• InChI: InChI=1S/C19H26N4/c1-21-13-17(19(20-21)16-7-3-2-4-8-16)14-22-12-9-18(15-22)23-10-5-6-11-23/h2-4,7-8,13,18H,5-6,9-12,14-15H2,1H3
• InChIKey: HRLJLNBFLBDISZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-phenyl-4-{[3-(pyrrolidin-1-yl)pyrrolidin-1-yl]methyl}-1H-pyrazole
• IUPAC传统名: 1-methyl-3-phenyl-4-{[3-(pyrrolidin-1-yl)pyrrolidin-1-yl]methyl}pyrazole
• 别名: 1'-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]-1,3'-bipyrrolidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0226998
• LogD (pH = 7.4): 0.27134314
• Log P: 2.748222
• 摩尔折射率: 106.395 cm^3
• 极化性: 38.086067 Å^3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.6
• LOG S: -1.82
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 4