[(3R,4R)-4-[(dimethylamino)methyl]-1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 359986
• 分子式: C16H30N4O
• 平均质量: 294.4356
• 单一同位素质量: 294.2419616
• SMILES: c1(c(n(nc1)CCC)C)CN1C[C@H]([C@H](C1)CO)CN(C)C
• Canonical SMILES: CCCn1ncc(c1C)CN1C[C@H]([C@H](C1)CO)CN(C)C
• InChI: InChI=1S/C16H30N4O/c1-5-6-20-13(2)14(7-17-20)9-19-10-15(8-18(3)4)16(11-19)12-21/h7,15-16,21H,5-6,8-12H2,1-4H3/t15-,16-/m1/s1
• InChIKey: NFEHTBSMNLWHGQ-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-[(dimethylamino)methyl]-1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-[(dimethylamino)methyl]-1-[(5-methyl-1-propylpyrazol-4-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-[(dimethylamino)methyl]-1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.41818
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.580618
• LogD (pH = 7.4): -2.0033731
• Log P: 0.47564018
• 摩尔折射率: 99.7972 cm^3
• 极化性: 33.85695 Å^3
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.35
• LOG S: -0.64
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 7