(1-{2-[4-({[(4-chlorophenyl)methyl]amino}methyl)-3-methyl-1H-pyrazol-1-yl]ethyl}pyrrolidin-3-yl)methanol

• ChemBase编号: 483346
• 分子式: C19H27ClN4O
• 平均质量: 362.89688
• 单一同位素质量: 362.18733918
• SMILES: n1n(cc(c1C)CNCc1ccc(Cl)cc1)CCN1CC(CC1)CO
• Canonical SMILES: OCC1CCN(C1)CCn1cc(c(n1)C)CNCc1ccc(cc1)Cl
• InChI: InChI=1S/C19H27ClN4O/c1-15-18(11-21-10-16-2-4-19(20)5-3-16)13-24(22-15)9-8-23-7-6-17(12-23)14-25/h2-5,13,17,21,25H,6-12,14H2,1H3
• InChIKey: UEBHHUJWXIPVKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{2-[4-({[(4-chlorophenyl)methyl]amino}methyl)-3-methyl-1H-pyrazol-1-yl]ethyl}pyrrolidin-3-yl)methanol
• IUPAC传统名: (1-{2-[4-({[(4-chlorophenyl)methyl]amino}methyl)-3-methylpyrazol-1-yl]ethyl}pyrrolidin-3-yl)methanol
• 别名: {1-[2-(4-{[(4-chlorobenzyl)amino]methyl}-3-methyl-1H-pyrazol-1-yl)ethyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.42927
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.9959004
• LogD (pH = 7.4): -0.61046046
• Log P: 1.8136356
• 摩尔折射率: 114.0799 cm^3
• 极化性: 39.78307 Å^3
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.96
• LOG S: -1.66
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 8