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

• ChemBase编号: 368626
• 分子式: C17H30N4O
• 平均质量: 306.4463
• 单一同位素质量: 306.2419616
• SMILES: c1(c(n(nc1)CC)C)CN1C[C@H]([C@H](C1)CO)CN1CCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCC1)Cc1cnn(c1C)CC
• InChI: InChI=1S/C17H30N4O/c1-3-21-14(2)15(8-18-21)9-20-11-16(17(12-20)13-22)10-19-6-4-5-7-19/h8,16-17,22H,3-7,9-13H2,1-2H3/t16-,17-/m1/s1
• InChIKey: IGFUQZACNPDJLX-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.418181
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.8017006
• LogD (pH = 7.4): -2.4558504
• Log P: 0.35891527
• 摩尔折射率: 102.8142 cm^3
• 极化性: 34.969395 Å^3
• 极化表面积: 44.53 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: 4
• 质子供体: 1
• Log P: 0.35
• LOG S: -0.73
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 6