5-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-2-phenyl-2,3-dihydro-1H-pyrazol-3-one

• ChemBase编号: 761850
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1([nH]n(c(=O)c1)c1ccccc1)C(=O)N1C[C@H]([C@H](C1)CO)CN1CCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCC1)C(=O)c1[nH]n(c(=O)c1)c1ccccc1
• InChI: InChI=1S/C20H26N4O3/c25-14-16-13-23(12-15(16)11-22-8-4-5-9-22)20(27)18-10-19(26)24(21-18)17-6-2-1-3-7-17/h1-3,6-7,10,15-16,21,25H,4-5,8-9,11-14H2/t15-,16-/m1/s1
• InChIKey: OCBYFYBNUJVVBS-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC传统名: 5-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-2-phenyl-1H-pyrazol-3-one
• 别名: 5-{[(3R*,4R*)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]carbonyl}-2-phenyl-1,2-dihydro-3H-pyrazol-3-one

理论计算性质

JChem

• Acid pKa: 5.0130873
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9429775
• LogD (pH = 7.4): -1.8187737
• Log P: -1.8246386
• 摩尔折射率: 114.6486 cm^3
• 极化性: 39.38043 Å^3
• 极化表面积: 76.12 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: 4
• 质子供体: 2
• Log P: -0.11
• LOG S: -3.12
• 极化表面积: 81.57 Å^2
• 可自由旋转的化学键: 5