[(3R,4R)-1-(1-ethyl-5-methyl-1H-pyrazole-4-carbonyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 758925
• 分子式: C19H33N5O2
• 平均质量: 363.49762
• 单一同位素质量: 363.26342532
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN2CCN(CCC2)C)c(n(nc1)CC)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)C(=O)c1cnn(c1C)CC
• InChI: InChI=1S/C19H33N5O2/c1-4-24-15(2)18(10-20-24)19(26)23-12-16(17(13-23)14-25)11-22-7-5-6-21(3)8-9-22/h10,16-17,25H,4-9,11-14H2,1-3H3/t16-,17-/m1/s1
• InChIKey: MKANMCBYRHEGQJ-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(1-ethyl-5-methyl-1H-pyrazole-4-carbonyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(1-ethyl-5-methylpyrazole-4-carbonyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)carbonyl]-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.40487
• LogD (pH = 7.4): -2.8467627
• Log P: -0.78320724
• 摩尔折射率: 116.5178 cm^3
• 极化性: 39.663464 Å^3
• 极化表面积: 64.84 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: 5
• 质子供体: 1
• Log P: -1.12
• LOG S: -2.2
• 极化表面积: 64.84 Å^2
• 可自由旋转的化学键: 5